2-amino-5-[(4-cyanophenyl)methylamino]-4-fluorobenzoic acid

C15H12FN3O2 — CID 62269481

IUPAC2-amino-5-[(4-cyanophenyl)methylamino]-4-fluorobenzoic acid
SMILESN#Cc1ccc(CNc2cc(C(=O)O)c(N)cc2F)cc1
InChIInChI=1S/C15H12FN3O2/c16-12-6-13(18)11(15(20)21)5-14(12)19-8-10-3-1-9(7-17)2-4-10/h1-6,19H,8,18H2,(H,20,21)
InChIKeyHGFWXTKFYIBXEU-UHFFFAOYSA-N
MW285.28 g/mol
LogP2.59
Rot. Bonds4

About 2-amino-5-[(4-cyanophenyl)methylamino]-4-fluorobenzoic acid

2-amino-5-[(4-cyanophenyl)methylamino]-4-fluorobenzoic acid (PubChem CID 62269481) has the molecular formula C15H12FN3O2 and a molecular weight of 285.28 g/mol. Its IUPAC name is 2-amino-5-[(4-cyanophenyl)methylamino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-5-[(4-cyanophenyl)methylamino]-4-fluorobenzoic acid
PubChem CID62269481
Molecular FormulaC15H12FN3O2
Molecular Weight285.28 g/mol
Exact Mass285.09
IUPAC Name2-amino-5-[(4-cyanophenyl)methylamino]-4-fluorobenzoic acid
SMILESN#Cc1ccc(CNc2cc(C(=O)O)c(N)cc2F)cc1
InChIInChI=1S/C15H12FN3O2/c16-12-6-13(18)11(15(20)21)5-14(12)19-8-10-3-1-9(7-17)2-4-10/h1-6,19H,8,18H2,(H,20,21)
InChIKeyHGFWXTKFYIBXEU-UHFFFAOYSA-N
XLogP2.59
TPSA99.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(4-cyanophenyl)methylamino]-4-fluorobenzoic acid?
The IUPAC name of 2-amino-5-[(4-cyanophenyl)methylamino]-4-fluorobenzoic acid (CID 62269481) is 2-amino-5-[(4-cyanophenyl)methylamino]-4-fluorobenzoic acid.
What is the SMILES notation for 2-amino-5-[(4-cyanophenyl)methylamino]-4-fluorobenzoic acid?
The canonical SMILES for 2-amino-5-[(4-cyanophenyl)methylamino]-4-fluorobenzoic acid is N#Cc1ccc(CNc2cc(C(=O)O)c(N)cc2F)cc1.
What is the InChIKey of 2-amino-5-[(4-cyanophenyl)methylamino]-4-fluorobenzoic acid?
The InChIKey is HGFWXTKFYIBXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2/c16-12-6-13(18)11(15(20)21)5-14(12)19-8-10-3-1-9(7-17)2-4-10/h1-6,19H,8,18H2,(H,20,21).
What are the key properties of 2-amino-5-[(4-cyanophenyl)methylamino]-4-fluorobenzoic acid?
2-amino-5-[(4-cyanophenyl)methylamino]-4-fluorobenzoic acid has a molecular weight of 285.28 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(4-cyanophenyl)methylamino]-4-fluorobenzoic acid is sourced from PubChem (CID 62269481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).