2-(3-amino-2-cyano-5-fluorophenyl)acetic acid

C9H7FN2O2 — CID 171010790

IUPAC2-(3-amino-2-cyano-5-fluorophenyl)acetic acid
SMILESN#Cc1c(N)cc(F)cc1CC(=O)O
InChIInChI=1S/C9H7FN2O2/c10-6-1-5(2-9(13)14)7(4-11)8(12)3-6/h1,3H,2,12H2,(H,13,14)
InChIKeyJRDRUSZNRYVKMJ-UHFFFAOYSA-N
MW194.17 g/mol
LogP0.91
Rot. Bonds2

About 2-(3-amino-2-cyano-5-fluorophenyl)acetic acid

2-(3-amino-2-cyano-5-fluorophenyl)acetic acid (PubChem CID 171010790) has the molecular formula C9H7FN2O2 and a molecular weight of 194.17 g/mol. Its IUPAC name is 2-(3-amino-2-cyano-5-fluorophenyl)acetic acid.

Molecular Properties

Compound Name2-(3-amino-2-cyano-5-fluorophenyl)acetic acid
PubChem CID171010790
Molecular FormulaC9H7FN2O2
Molecular Weight194.17 g/mol
Exact Mass194.05
IUPAC Name2-(3-amino-2-cyano-5-fluorophenyl)acetic acid
SMILESN#Cc1c(N)cc(F)cc1CC(=O)O
InChIInChI=1S/C9H7FN2O2/c10-6-1-5(2-9(13)14)7(4-11)8(12)3-6/h1,3H,2,12H2,(H,13,14)
InChIKeyJRDRUSZNRYVKMJ-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-3-cyano-5-fluorophenyl)acetic acid
CID 171011172
2-[2-cyano-3-(difluoromethoxy)-5-fluorophenyl]acetic acid
CID 119017382
2-(5-bromo-2-cyano-3-fluorophenyl)acetic acid
CID 130866987
2-[5-(chloromethyl)-2-cyano-3-fluorophenyl]acetic acid
CID 131370900
2-(2-amino-4,6-difluorophenyl)acetic acid
CID 121232026
CID 6330703
CID 6330703
ethyl 2-(3-chloro-2-cyano-5-fluorophenyl)acetate
CID 134653093
2-[6-(aminomethyl)-3-cyano-2-(difluoromethyl)-4-pyridinyl]acetic acid
CID 133107162
methyl 2-[3-(chloromethyl)-2-cyano-5-fluorophenyl]acetate
CID 131413127
ethyl 2-cyano-3-ethyl-5-fluorobenzoate
CID 134643124
2-(5-bromo-2-cyano-3-ethylphenyl)acetic acid
CID 131288990
2-(2-cyano-3-ethyl-5-sulfanylphenyl)acetic acid
CID 135742976

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-cyano-5-fluorophenyl)acetic acid?
The IUPAC name of 2-(3-amino-2-cyano-5-fluorophenyl)acetic acid (CID 171010790) is 2-(3-amino-2-cyano-5-fluorophenyl)acetic acid.
What is the SMILES notation for 2-(3-amino-2-cyano-5-fluorophenyl)acetic acid?
The canonical SMILES for 2-(3-amino-2-cyano-5-fluorophenyl)acetic acid is N#Cc1c(N)cc(F)cc1CC(=O)O.
What is the InChIKey of 2-(3-amino-2-cyano-5-fluorophenyl)acetic acid?
The InChIKey is JRDRUSZNRYVKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O2/c10-6-1-5(2-9(13)14)7(4-11)8(12)3-6/h1,3H,2,12H2,(H,13,14).
What are the key properties of 2-(3-amino-2-cyano-5-fluorophenyl)acetic acid?
2-(3-amino-2-cyano-5-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-(3-amino-2-cyano-5-fluorophenyl)acetic acid is sourced from PubChem (CID 171010790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).