[4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamic acid

C15H12FN3O2 — CID 67543600

IUPAC[4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamic acid
SMILESN#Cc1cccc(F)c1Nc1ccc(CNC(=O)O)cc1
InChIInChI=1S/C15H12FN3O2/c16-13-3-1-2-11(8-17)14(13)19-12-6-4-10(5-7-12)9-18-15(20)21/h1-7,18-19H,9H2,(H,20,21)
InChIKeyLGXVGHOETAFFAK-UHFFFAOYSA-N
MW285.28 g/mol
LogP3.21
Rot. Bonds4

About [4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamic acid

[4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamic acid (PubChem CID 67543600) has the molecular formula C15H12FN3O2 and a molecular weight of 285.28 g/mol. Its IUPAC name is [4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamic acid
PubChem CID67543600
Molecular FormulaC15H12FN3O2
Molecular Weight285.28 g/mol
Exact Mass285.09
IUPAC Name[4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamic acid
SMILESN#Cc1cccc(F)c1Nc1ccc(CNC(=O)O)cc1
InChIInChI=1S/C15H12FN3O2/c16-13-3-1-2-11(8-17)14(13)19-12-6-4-10(5-7-12)9-18-15(20)21/h1-7,18-19H,9H2,(H,20,21)
InChIKeyLGXVGHOETAFFAK-UHFFFAOYSA-N
XLogP3.21
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[[4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide;methane
CID 159730434
N-[4-(2,6-difluoroanilino)phenyl]-2-phenylacetamide
CID 112990214
(2-cyano-4-fluorophenyl)methylcarbamic acid
CID 67439404
2-bromo-4-(2,6-difluoroanilino)benzonitrile
CID 107275893
2-(2,6-difluoroanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 108997244
2-[4-(aminomethyl)anilino]-6-fluorobenzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 87076025
2-(4-cyanoanilino)-N-(2,6-difluorophenyl)pyrimidine-5-carboxamide
CID 109270726
butanedioic acid;2-fluorobenzonitrile
CID 162076408
2-(2-cyanoanilino)-N-[(4-fluorophenyl)methyl]acetamide
CID 108997912
3-(2-cyano-6-methylanilino)benzoic acid
CID 107106027
2-(4-cyanophenyl)-N-(2,6-difluorophenyl)acetamide
CID 62403831
1-[(4-bromophenyl)methyl]-3-(2,6-difluorophenyl)urea
CID 108899456

Frequently Asked Questions

What is the IUPAC name of [4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamic acid?
The IUPAC name of [4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamic acid (CID 67543600) is [4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamic acid.
What is the SMILES notation for [4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamic acid?
The canonical SMILES for [4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamic acid is N#Cc1cccc(F)c1Nc1ccc(CNC(=O)O)cc1.
What is the InChIKey of [4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamic acid?
The InChIKey is LGXVGHOETAFFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2/c16-13-3-1-2-11(8-17)14(13)19-12-6-4-10(5-7-12)9-18-15(20)21/h1-7,18-19H,9H2,(H,20,21).
What are the key properties of [4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamic acid?
[4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamic acid has a molecular weight of 285.28 g/mol, XLogP of 3.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamic acid is sourced from PubChem (CID 67543600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).