2-(2-amino-3-cyano-6-fluorophenyl)acetic acid

C9H7FN2O2 — CID 171011236

IUPAC2-(2-amino-3-cyano-6-fluorophenyl)acetic acid
SMILESN#Cc1ccc(F)c(CC(=O)O)c1N
InChIInChI=1S/C9H7FN2O2/c10-7-2-1-5(4-11)9(12)6(7)3-8(13)14/h1-2H,3,12H2,(H,13,14)
InChIKeyCDBNZAIGCGIJLF-UHFFFAOYSA-N
MW194.17 g/mol
LogP0.91
Rot. Bonds2

About 2-(2-amino-3-cyano-6-fluorophenyl)acetic acid

2-(2-amino-3-cyano-6-fluorophenyl)acetic acid (PubChem CID 171011236) has the molecular formula C9H7FN2O2 and a molecular weight of 194.17 g/mol. Its IUPAC name is 2-(2-amino-3-cyano-6-fluorophenyl)acetic acid.

Molecular Properties

Compound Name2-(2-amino-3-cyano-6-fluorophenyl)acetic acid
PubChem CID171011236
Molecular FormulaC9H7FN2O2
Molecular Weight194.17 g/mol
Exact Mass194.05
IUPAC Name2-(2-amino-3-cyano-6-fluorophenyl)acetic acid
SMILESN#Cc1ccc(F)c(CC(=O)O)c1N
InChIInChI=1S/C9H7FN2O2/c10-7-2-1-5(4-11)9(12)6(7)3-8(13)14/h1-2H,3,12H2,(H,13,14)
InChIKeyCDBNZAIGCGIJLF-UHFFFAOYSA-N
XLogP0.91
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.17
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-6-chloro-3-cyanophenyl)acetic acid
CID 171021483
2-[2-(chloromethyl)-6-cyano-3-fluorophenyl]acetic acid
CID 131291088
2-[2-amino-3-cyano-6-(difluoromethoxy)phenyl]acetic acid
CID 171022267
2-(2-bromo-6-cyano-3-fluorophenyl)acetic acid
CID 118998908
2-amino-3-cyano-6-fluorobenzoic acid
CID 171010658
2-(6-cyano-2-fluoro-3-methylphenyl)acetic acid
CID 131168116
2-(3-amino-2,6-difluorophenyl)acetic acid
CID 18405488
2-(6-amino-2-chloro-3-cyanophenyl)acetic acid
CID 171021725
2-(2-amino-3-cyano-5-fluorophenyl)acetic acid
CID 171011172
2-[4-amino-5-cyano-2-(difluoromethyl)-3-pyridinyl]acetic acid
CID 134673432
2-(2-bromo-4-cyano-3-fluorophenyl)acetic acid
CID 118999427
2-(3-cyano-2,6-diethylphenyl)acetic acid
CID 135742920

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-cyano-6-fluorophenyl)acetic acid?
The IUPAC name of 2-(2-amino-3-cyano-6-fluorophenyl)acetic acid (CID 171011236) is 2-(2-amino-3-cyano-6-fluorophenyl)acetic acid.
What is the SMILES notation for 2-(2-amino-3-cyano-6-fluorophenyl)acetic acid?
The canonical SMILES for 2-(2-amino-3-cyano-6-fluorophenyl)acetic acid is N#Cc1ccc(F)c(CC(=O)O)c1N.
What is the InChIKey of 2-(2-amino-3-cyano-6-fluorophenyl)acetic acid?
The InChIKey is CDBNZAIGCGIJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O2/c10-7-2-1-5(4-11)9(12)6(7)3-8(13)14/h1-2H,3,12H2,(H,13,14).
What are the key properties of 2-(2-amino-3-cyano-6-fluorophenyl)acetic acid?
2-(2-amino-3-cyano-6-fluorophenyl)acetic acid has a molecular weight of 194.17 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-cyano-6-fluorophenyl)acetic acid is sourced from PubChem (CID 171011236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).