3-(Trifluoromethyl)pyrrolidin-3-ol - CAS 196822-27-2

Catalog:	BB056979
Product Name:	3-(Trifluoromethyl)pyrrolidin-3-ol
CAS:	196822-27-2
Synonyms:	3-(trifluoromethyl)pyrrolidin-3-ol

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	3-(trifluoromethyl)pyrrolidin-3-ol
Description:	3-(Trifluoromethyl)pyrrolidin-3-ol can be used to prepare TRK kinase inhibitors to treat pain, inflammation, neurodegenerative diseases or cancer of mammals.
Molecular Weight:	155.11
Molecular Formula:	C5H8NOF3
Canonical SMILES:	C1CNCC1(C(F)(F)F)O
InChI:	InChI=1S/C5H8F3NO/c6-5(7,8)4(10)1-2-9-3-4/h9-10H,1-3H2
InChI Key:	PLQLGPQFZLVKTF-UHFFFAOYSA-N
References:	Qin, Y., et.al. Jiangsu Carephar Pharmaceutical Co., CN111848626 A, (2020).

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	135
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	155.05579836
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	155.05579836
Rotatable Bond Count:	0
Topological Polar Surface Area:	32.3Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2