4-amino-3-[(3-fluorophenyl)methyliminomethyl]benzoic acid

C15H13FN2O2 — CID 177143134

IUPAC4-amino-3-[(3-fluorophenyl)methyliminomethyl]benzoic acid
SMILESNc1ccc(C(=O)O)cc1/C=N/Cc1cccc(F)c1
InChIInChI=1S/C15H13FN2O2/c16-13-3-1-2-10(6-13)8-18-9-12-7-11(15(19)20)4-5-14(12)17/h1-7,9H,8,17H2,(H,19,20)/b18-9+
InChIKeyXQZTZKRDPDFWMA-GIJQJNRQSA-N
MW272.28 g/mol
LogP2.73
Rot. Bonds4

About 4-amino-3-[(3-fluorophenyl)methyliminomethyl]benzoic acid

4-amino-3-[(3-fluorophenyl)methyliminomethyl]benzoic acid (PubChem CID 177143134) has the molecular formula C15H13FN2O2 and a molecular weight of 272.28 g/mol. Its IUPAC name is 4-amino-3-[(3-fluorophenyl)methyliminomethyl]benzoic acid.

Molecular Properties

Compound Name4-amino-3-[(3-fluorophenyl)methyliminomethyl]benzoic acid
PubChem CID177143134
Molecular FormulaC15H13FN2O2
Molecular Weight272.28 g/mol
Exact Mass272.10
IUPAC Name4-amino-3-[(3-fluorophenyl)methyliminomethyl]benzoic acid
SMILESNc1ccc(C(=O)O)cc1/C=N/Cc1cccc(F)c1
InChIInChI=1S/C15H13FN2O2/c16-13-3-1-2-10(6-13)8-18-9-12-7-11(15(19)20)4-5-14(12)17/h1-7,9H,8,17H2,(H,19,20)/b18-9+
InChIKeyXQZTZKRDPDFWMA-GIJQJNRQSA-N
XLogP2.73
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-[2-(3-fluorophenyl)ethylamino]benzoic acid
CID 82785461
3-fluoro-4-[(3-fluorophenyl)methyl]benzoic acid
CID 67973995
3-[(3-fluorophenyl)methoxy]benzoic acid
CID 6463764
4-[(3-fluorophenyl)methylamino]-3-methanimidoylbenzoic acid
CID 177142976
4-[3-(3-fluorophenyl)propanoyl]benzoic acid
CID 82123939
3-[(3,5-dichlorophenyl)methyliminomethyl]benzoic acid
CID 58307548
3-ethoxy-4-[(3-fluorophenyl)methoxy]benzoic acid
CID 6462606
2-[(3-fluorophenyl)methyl]guanidine
CID 14963573
3-amino-4-[[(3-fluorophenyl)methyl-methylamino]methyl]benzamide
CID 43375822
4-[[2-(3-fluorophenyl)acetyl]amino]benzoic acid
CID 18070264
3-[[(3-fluorobenzoyl)amino]methyl]benzoic acid
CID 60893305
3-[(3-fluorophenyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82769095

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(3-fluorophenyl)methyliminomethyl]benzoic acid?
The IUPAC name of 4-amino-3-[(3-fluorophenyl)methyliminomethyl]benzoic acid (CID 177143134) is 4-amino-3-[(3-fluorophenyl)methyliminomethyl]benzoic acid.
What is the SMILES notation for 4-amino-3-[(3-fluorophenyl)methyliminomethyl]benzoic acid?
The canonical SMILES for 4-amino-3-[(3-fluorophenyl)methyliminomethyl]benzoic acid is Nc1ccc(C(=O)O)cc1/C=N/Cc1cccc(F)c1.
What is the InChIKey of 4-amino-3-[(3-fluorophenyl)methyliminomethyl]benzoic acid?
The InChIKey is XQZTZKRDPDFWMA-GIJQJNRQSA-N. The full InChI is InChI=1S/C15H13FN2O2/c16-13-3-1-2-10(6-13)8-18-9-12-7-11(15(19)20)4-5-14(12)17/h1-7,9H,8,17H2,(H,19,20)/b18-9+.
What are the key properties of 4-amino-3-[(3-fluorophenyl)methyliminomethyl]benzoic acid?
4-amino-3-[(3-fluorophenyl)methyliminomethyl]benzoic acid has a molecular weight of 272.28 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(3-fluorophenyl)methyliminomethyl]benzoic acid is sourced from PubChem (CID 177143134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).