5-amino-2-[(3-fluorophenyl)methylamino]benzoic acid

C14H13FN2O2 — CID 54887767

IUPAC5-amino-2-[(3-fluorophenyl)methylamino]benzoic acid
SMILESNc1ccc(NCc2cccc(F)c2)c(C(=O)O)c1
InChIInChI=1S/C14H13FN2O2/c15-10-3-1-2-9(6-10)8-17-13-5-4-11(16)7-12(13)14(18)19/h1-7,17H,8,16H2,(H,18,19)
InChIKeyJHTGEKGHEVLKEZ-UHFFFAOYSA-N
MW260.27 g/mol
LogP2.72
Rot. Bonds4

About 5-amino-2-[(3-fluorophenyl)methylamino]benzoic acid

5-amino-2-[(3-fluorophenyl)methylamino]benzoic acid (PubChem CID 54887767) has the molecular formula C14H13FN2O2 and a molecular weight of 260.27 g/mol. Its IUPAC name is 5-amino-2-[(3-fluorophenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[(3-fluorophenyl)methylamino]benzoic acid
PubChem CID54887767
Molecular FormulaC14H13FN2O2
Molecular Weight260.27 g/mol
Exact Mass260.10
IUPAC Name5-amino-2-[(3-fluorophenyl)methylamino]benzoic acid
SMILESNc1ccc(NCc2cccc(F)c2)c(C(=O)O)c1
InChIInChI=1S/C14H13FN2O2/c15-10-3-1-2-9(6-10)8-17-13-5-4-11(16)7-12(13)14(18)19/h1-7,17H,8,16H2,(H,18,19)
InChIKeyJHTGEKGHEVLKEZ-UHFFFAOYSA-N
XLogP2.72
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzoic acid
CID 79837694
2-[(3-fluorophenyl)methylamino]-5-nitrobenzoic acid
CID 28970942
5-amino-2-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid
CID 62532789
2-fluoro-6-[(3-fluorophenyl)methylamino]benzoic acid
CID 79522747
[5-amino-2-(benzylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 100640718
5-amino-2-[(3-cyanophenyl)methylamino]benzamide
CID 62315337
2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzenecarbothioamide
CID 107934495
5-fluoro-2-[(4-methylphenyl)methylamino]benzoic acid
CID 63673662
2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine
CID 28970511
2-chloro-4-[(3-fluorophenyl)methylamino]benzoic acid
CID 55152051
4-amino-2-[(3-fluorophenyl)methoxy]benzoic acid
CID 106954877
2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid
CID 106699660

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(3-fluorophenyl)methylamino]benzoic acid?
The IUPAC name of 5-amino-2-[(3-fluorophenyl)methylamino]benzoic acid (CID 54887767) is 5-amino-2-[(3-fluorophenyl)methylamino]benzoic acid.
What is the SMILES notation for 5-amino-2-[(3-fluorophenyl)methylamino]benzoic acid?
The canonical SMILES for 5-amino-2-[(3-fluorophenyl)methylamino]benzoic acid is Nc1ccc(NCc2cccc(F)c2)c(C(=O)O)c1.
What is the InChIKey of 5-amino-2-[(3-fluorophenyl)methylamino]benzoic acid?
The InChIKey is JHTGEKGHEVLKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2/c15-10-3-1-2-9(6-10)8-17-13-5-4-11(16)7-12(13)14(18)19/h1-7,17H,8,16H2,(H,18,19).
What are the key properties of 5-amino-2-[(3-fluorophenyl)methylamino]benzoic acid?
5-amino-2-[(3-fluorophenyl)methylamino]benzoic acid has a molecular weight of 260.27 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(3-fluorophenyl)methylamino]benzoic acid is sourced from PubChem (CID 54887767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).