2-amino-4-(4-cyano-2-fluorophenoxy)benzoic acid

C14H9FN2O3 — CID 107667496

IUPAC2-amino-4-(4-cyano-2-fluorophenoxy)benzoic acid
SMILESN#Cc1ccc(Oc2ccc(C(=O)O)c(N)c2)c(F)c1
InChIInChI=1S/C14H9FN2O3/c15-11-5-8(7-16)1-4-13(11)20-9-2-3-10(14(18)19)12(17)6-9/h1-6H,17H2,(H,18,19)
InChIKeyOKNLFZDRKHYWNX-UHFFFAOYSA-N
MW272.24 g/mol
LogP2.77
Rot. Bonds3

About 2-amino-4-(4-cyano-2-fluorophenoxy)benzoic acid

2-amino-4-(4-cyano-2-fluorophenoxy)benzoic acid (PubChem CID 107667496) has the molecular formula C14H9FN2O3 and a molecular weight of 272.24 g/mol. Its IUPAC name is 2-amino-4-(4-cyano-2-fluorophenoxy)benzoic acid.

Molecular Properties

Compound Name2-amino-4-(4-cyano-2-fluorophenoxy)benzoic acid
PubChem CID107667496
Molecular FormulaC14H9FN2O3
Molecular Weight272.24 g/mol
Exact Mass272.06
IUPAC Name2-amino-4-(4-cyano-2-fluorophenoxy)benzoic acid
SMILESN#Cc1ccc(Oc2ccc(C(=O)O)c(N)c2)c(F)c1
InChIInChI=1S/C14H9FN2O3/c15-11-5-8(7-16)1-4-13(11)20-9-2-3-10(14(18)19)12(17)6-9/h1-6H,17H2,(H,18,19)
InChIKeyOKNLFZDRKHYWNX-UHFFFAOYSA-N
XLogP2.77
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-diaminophenoxy)-3-fluorobenzonitrile
CID 107670075
4-(4-cyano-2-fluorophenoxy)benzamide
CID 43657479
5-chloro-2-(4-cyano-2-fluorophenoxy)benzoic acid
CID 61395759
2-amino-4-(2,4-dichlorophenoxy)benzoic acid
CID 113419891
4-(3-acetylphenoxy)-3-fluorobenzonitrile
CID 107665227
4-(3,4-dichlorophenoxy)-3-fluorobenzonitrile
CID 54897766
4-(4-cyano-2-methoxyphenoxy)-2-methylbenzoic acid
CID 62134443
5-chloro-2-(4-cyano-2-fluorophenoxy)pyridine-4-carboxylic acid
CID 107670303
4-[4-(2-aminoethyl)phenoxy]-3-fluorobenzonitrile
CID 65362371
3-fluoro-4-[4-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile
CID 107666062
4-(4-amino-2,6-difluorophenoxy)-3-fluorobenzonitrile
CID 107670079
4-[4-(cyanomethyl)phenoxy]-3-fluorobenzonitrile
CID 43657432

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-cyano-2-fluorophenoxy)benzoic acid?
The IUPAC name of 2-amino-4-(4-cyano-2-fluorophenoxy)benzoic acid (CID 107667496) is 2-amino-4-(4-cyano-2-fluorophenoxy)benzoic acid.
What is the SMILES notation for 2-amino-4-(4-cyano-2-fluorophenoxy)benzoic acid?
The canonical SMILES for 2-amino-4-(4-cyano-2-fluorophenoxy)benzoic acid is N#Cc1ccc(Oc2ccc(C(=O)O)c(N)c2)c(F)c1.
What is the InChIKey of 2-amino-4-(4-cyano-2-fluorophenoxy)benzoic acid?
The InChIKey is OKNLFZDRKHYWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN2O3/c15-11-5-8(7-16)1-4-13(11)20-9-2-3-10(14(18)19)12(17)6-9/h1-6H,17H2,(H,18,19).
What are the key properties of 2-amino-4-(4-cyano-2-fluorophenoxy)benzoic acid?
2-amino-4-(4-cyano-2-fluorophenoxy)benzoic acid has a molecular weight of 272.24 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-cyano-2-fluorophenoxy)benzoic acid is sourced from PubChem (CID 107667496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).