3-(3-amino-5-carboxyphenyl)-4-fluorobenzoic acid

C14H10FNO4 — CID 53227396

IUPAC3-(3-amino-5-carboxyphenyl)-4-fluorobenzoic acid
SMILESNc1cc(C(=O)O)cc(-c2cc(C(=O)O)ccc2F)c1
InChIInChI=1S/C14H10FNO4/c15-12-2-1-7(13(17)18)6-11(12)8-3-9(14(19)20)5-10(16)4-8/h1-6H,16H2,(H,17,18)(H,19,20)
InChIKeyTWPUSUOCDUKEST-UHFFFAOYSA-N
MW275.24 g/mol
LogP2.47
Rot. Bonds3

About 3-(3-amino-5-carboxyphenyl)-4-fluorobenzoic acid

3-(3-amino-5-carboxyphenyl)-4-fluorobenzoic acid (PubChem CID 53227396) has the molecular formula C14H10FNO4 and a molecular weight of 275.24 g/mol. Its IUPAC name is 3-(3-amino-5-carboxyphenyl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(3-amino-5-carboxyphenyl)-4-fluorobenzoic acid
PubChem CID53227396
Molecular FormulaC14H10FNO4
Molecular Weight275.24 g/mol
Exact Mass275.06
IUPAC Name3-(3-amino-5-carboxyphenyl)-4-fluorobenzoic acid
SMILESNc1cc(C(=O)O)cc(-c2cc(C(=O)O)ccc2F)c1
InChIInChI=1S/C14H10FNO4/c15-12-2-1-7(13(17)18)6-11(12)8-3-9(14(19)20)5-10(16)4-8/h1-6H,16H2,(H,17,18)(H,19,20)
InChIKeyTWPUSUOCDUKEST-UHFFFAOYSA-N
XLogP2.47
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.24
LogP ≤ 52.47
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

3-amino-5-(2-fluorophenyl)benzoic acid
CID 53225005
3-amino-5-(2,3-difluorophenyl)benzoic acid
CID 53225919
4-fluoro-3-(3-fluorophenyl)benzoic acid
CID 46312321
3-fluoro-5-(2-fluoro-5-methoxycarbonylphenyl)benzoic acid
CID 53227934
3-amino-5-(2-methylsulfanylphenyl)benzoic acid
CID 53226358
4-(4-aminophenyl)-3-fluorobenzoic acid
CID 166791377
4-fluoro-3-(3-methylphenyl)benzoic acid
CID 52984086
3-amino-5-(2,3-dichlorophenyl)benzoic acid
CID 53227648
3-amino-5-(2-formylphenyl)benzoic acid
CID 53225105
4-fluoro-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 52984137
5-aminobenzene-1,3-dicarboxylic acid;benzene-1,4-diamine
CID 142851105
3-[4-(carbamoylsulfamoyl)phenyl]-4-fluorobenzoic acid
CID 110453957

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-carboxyphenyl)-4-fluorobenzoic acid?
The IUPAC name of 3-(3-amino-5-carboxyphenyl)-4-fluorobenzoic acid (CID 53227396) is 3-(3-amino-5-carboxyphenyl)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(3-amino-5-carboxyphenyl)-4-fluorobenzoic acid?
The canonical SMILES for 3-(3-amino-5-carboxyphenyl)-4-fluorobenzoic acid is Nc1cc(C(=O)O)cc(-c2cc(C(=O)O)ccc2F)c1.
What is the InChIKey of 3-(3-amino-5-carboxyphenyl)-4-fluorobenzoic acid?
The InChIKey is TWPUSUOCDUKEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO4/c15-12-2-1-7(13(17)18)6-11(12)8-3-9(14(19)20)5-10(16)4-8/h1-6H,16H2,(H,17,18)(H,19,20).
What are the key properties of 3-(3-amino-5-carboxyphenyl)-4-fluorobenzoic acid?
3-(3-amino-5-carboxyphenyl)-4-fluorobenzoic acid has a molecular weight of 275.24 g/mol, XLogP of 2.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-5-carboxyphenyl)-4-fluorobenzoic acid is sourced from PubChem (CID 53227396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).