4-[(3-fluorophenyl)methylamino]-3-methanimidoylbenzoic acid

C15H13FN2O2 — CID 177142976

IUPAC4-[(3-fluorophenyl)methylamino]-3-methanimidoylbenzoic acid
SMILES[H]/N=C/c1cc(C(=O)O)ccc1NCc1cccc(F)c1
InChIInChI=1S/C15H13FN2O2/c16-13-3-1-2-10(6-13)9-18-14-5-4-11(15(19)20)7-12(14)8-17/h1-8,17-18H,9H2,(H,19,20)/b17-8+
InChIKeyREDBNZSXEGFNRA-CAOOACKPSA-N
MW272.28 g/mol
LogP3.13
Rot. Bonds5

About 4-[(3-fluorophenyl)methylamino]-3-methanimidoylbenzoic acid

4-[(3-fluorophenyl)methylamino]-3-methanimidoylbenzoic acid (PubChem CID 177142976) has the molecular formula C15H13FN2O2 and a molecular weight of 272.28 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methylamino]-3-methanimidoylbenzoic acid.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methylamino]-3-methanimidoylbenzoic acid
PubChem CID177142976
Molecular FormulaC15H13FN2O2
Molecular Weight272.28 g/mol
Exact Mass272.10
IUPAC Name4-[(3-fluorophenyl)methylamino]-3-methanimidoylbenzoic acid
SMILES[H]/N=C/c1cc(C(=O)O)ccc1NCc1cccc(F)c1
InChIInChI=1S/C15H13FN2O2/c16-13-3-1-2-10(6-13)9-18-14-5-4-11(15(19)20)7-12(14)8-17/h1-8,17-18H,9H2,(H,19,20)/b17-8+
InChIKeyREDBNZSXEGFNRA-CAOOACKPSA-N
XLogP3.13
TPSA73.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzoic acid
CID 79837694
2-fluoro-6-[(3-fluorophenyl)methylamino]benzoic acid
CID 79522747
4-(benzylamino)-3-fluorobenzoic acid
CID 62711973
5-amino-2-[(3-fluorophenyl)methylamino]benzoic acid
CID 54887767
3-[[(3-fluorobenzoyl)amino]methyl]benzoic acid
CID 60893305
3-[(3-chloro-2-fluoroanilino)methyl]benzoic acid
CID 103236447
3-[[4-fluoro-2-(oxan-4-yloxy)anilino]methyl]benzoic acid
CID 122034176
4-[(3-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid
CID 19624713
3-fluoro-4-[(4-fluorophenyl)methylamino]benzoic acid
CID 62710952
3-fluoro-4-[(3-fluorophenyl)methyl]benzoic acid
CID 67973995
2-[(3-carboxyphenyl)methylamino]benzoic acid
CID 10468410
3-chloro-4-[(3-chlorophenyl)methylamino]benzoic acid
CID 63087800

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methylamino]-3-methanimidoylbenzoic acid?
The IUPAC name of 4-[(3-fluorophenyl)methylamino]-3-methanimidoylbenzoic acid (CID 177142976) is 4-[(3-fluorophenyl)methylamino]-3-methanimidoylbenzoic acid.
What is the SMILES notation for 4-[(3-fluorophenyl)methylamino]-3-methanimidoylbenzoic acid?
The canonical SMILES for 4-[(3-fluorophenyl)methylamino]-3-methanimidoylbenzoic acid is [H]/N=C/c1cc(C(=O)O)ccc1NCc1cccc(F)c1.
What is the InChIKey of 4-[(3-fluorophenyl)methylamino]-3-methanimidoylbenzoic acid?
The InChIKey is REDBNZSXEGFNRA-CAOOACKPSA-N. The full InChI is InChI=1S/C15H13FN2O2/c16-13-3-1-2-10(6-13)9-18-14-5-4-11(15(19)20)7-12(14)8-17/h1-8,17-18H,9H2,(H,19,20)/b17-8+.
What are the key properties of 4-[(3-fluorophenyl)methylamino]-3-methanimidoylbenzoic acid?
4-[(3-fluorophenyl)methylamino]-3-methanimidoylbenzoic acid has a molecular weight of 272.28 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methylamino]-3-methanimidoylbenzoic acid is sourced from PubChem (CID 177142976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).