4-(Boc-amino)-2-fluoro-5-nitrobenzonitrile - CAS 473537-38-1

Catalog:	BB026265
Product Name:	4-(Boc-amino)-2-fluoro-5-nitrobenzonitrile
CAS:	473537-38-1
Synonyms:	N-(4-cyano-5-fluoro-2-nitrophenyl)carbamic acid tert-butyl ester; tert-butyl N-(4-cyano-5-fluoro-2-nitrophenyl)carbamate

Technical Data

Patents

Computed Properties

IUPAC Name:	tert-butyl N-(4-cyano-5-fluoro-2-nitrophenyl)carbamate
Description:	4-(Boc-amino)-2-fluoro-5-nitrobenzonitrile (CAS# 473537-38-1 ) is a useful research chemical.
Molecular Weight:	281.24
Molecular Formula:	C12H12FN3O4
Canonical SMILES:	CC(C)(C)OC(=O)NC1=C(C=C(C(=C1)F)C#N)[N+](=O)[O-]
InChI:	InChI=1S/C12H12FN3O4/c1-12(2,3)20-11(17)15-9-5-8(13)7(6-14)4-10(9)16(18)19/h4-5H,1-3H3,(H,15,17)
InChI Key:	UZERPUAWQOHXES-UHFFFAOYSA-N
LogP:	3.54878

Publication Number	Title	Priority Date
WO-2020225569-A1	Phenyl-sulfamoyl.benzoyc acids as erap1 modulators	20190509
US-10508088-B2	Methods using HDAC11 inhibitors	20161020
US-10538496-B2	Methods using HDAC11 inhibitors	20161020
US-2018127386-A1	Methods using hdac11 inhibitors	20161020
US-2019084945-A1	Methods using hdac11 inhibitors	20161020

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Related Functional Groups

Nitrogen Compounds

[51355-91-0]
1-(Chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[102388-00-1]
1-(Chloromethyl)-3-nitro-1H-pyrazole
[1281984-38-0]
1-Cyclopentyl-3,5-dinitro-1H-pyrazole
[55877-31-1]
1-Benzofuran-3-carbonitrile
[618-40-6]
1-Methyl-1-phenylhydrazine
[865774-78-3]
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester

Complexity:	434
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	281.08118403
Formal Charge:	0
Heavy Atom Count:	20
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	281.08118403
Rotatable Bond Count:	3
Topological Polar Surface Area:	108
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7