1-Boc-3,3-difluoropyrrolidine - CAS 195447-25-7

Catalog:	BB015127
Product Name:	1-Boc-3,3-difluoropyrrolidine
CAS:	195447-25-7
Synonyms:	3,3-difluoro-1-pyrrolidinecarboxylic acid tert-butyl ester; tert-butyl 3,3-difluoropyrrolidine-1-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
Description:	1-Boc-3,3-difluoropyrrolidine (CAS# 195447-25-7) is a useful research chemical.
Molecular Weight:	207.22
Molecular Formula:	C9H15F2NO2
Canonical SMILES:	CC(C)(C)OC(=O)N1CCC(C1)(F)F
InChI:	InChI=1S/C9H15F2NO2/c1-8(2,3)14-7(13)12-5-4-9(10,11)6-12/h4-6H2,1-3H3
InChI Key:	ULFWNKDACVUZOD-UHFFFAOYSA-N
Boiling Point:	226.3 °C at 760 mmHg
Density:	1.15 g/cm³
Appearance:	Colorless liquid
LogP:	2.20040

Publication Number	Title	Priority Date
CN-113072542-A	ROR gamma t inhibitor and preparation method and application thereof	20200106
WO-2021139595-A1	RORÎ³T INHIBITOR, PREPARATION METHOD THEREFOR AND USE THEREOF	20200106
WO-2021018237-A1	Dihydropyrimidine derivatives and uses thereof in the treatment of hbv infection or of hbv-induced diseases	20190731
US-2020308163-A1	Compounds and compositions as modulators of tlr signaling	20190326
WO-2020198368-A1	Compounds and compositions as modulators of tlr signaling	20190326

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	236
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	207.10708505
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	207.10708505
Rotatable Bond Count:	2
Topological Polar Surface Area:	29.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9