4-[(3-fluoro-N-formylanilino)methyl]benzoic acid

C15H12FNO3 — CID 20848164

IUPAC4-[(3-fluoro-N-formylanilino)methyl]benzoic acid
SMILESO=CN(Cc1ccc(C(=O)O)cc1)c1cccc(F)c1
InChIInChI=1S/C15H12FNO3/c16-13-2-1-3-14(8-13)17(10-18)9-11-4-6-12(7-5-11)15(19)20/h1-8,10H,9H2,(H,19,20)
InChIKeyHVLOBYDNOARHJW-UHFFFAOYSA-N
MW273.26 g/mol
LogP2.69
Rot. Bonds5

About 4-[(3-fluoro-N-formylanilino)methyl]benzoic acid

4-[(3-fluoro-N-formylanilino)methyl]benzoic acid (PubChem CID 20848164) has the molecular formula C15H12FNO3 and a molecular weight of 273.26 g/mol. Its IUPAC name is 4-[(3-fluoro-N-formylanilino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-fluoro-N-formylanilino)methyl]benzoic acid
PubChem CID20848164
Molecular FormulaC15H12FNO3
Molecular Weight273.26 g/mol
Exact Mass273.08
IUPAC Name4-[(3-fluoro-N-formylanilino)methyl]benzoic acid
SMILESO=CN(Cc1ccc(C(=O)O)cc1)c1cccc(F)c1
InChIInChI=1S/C15H12FNO3/c16-13-2-1-3-14(8-13)17(10-18)9-11-4-6-12(7-5-11)15(19)20/h1-8,10H,9H2,(H,19,20)
InChIKeyHVLOBYDNOARHJW-UHFFFAOYSA-N
XLogP2.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-fluoro-N-formylanilino)methyl]benzoic acid
CID 20848458
4-[(N-formyl-3-hydroxy-4-methylanilino)methyl]benzoic acid
CID 20848418
4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 71254804
4-[[1-(3-fluorophenyl)ethyl-methylamino]methyl]benzoic acid
CID 65056307
4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid
CID 101475742
4-[(3-fluoro-N-methylanilino)methyl]-3-methylbenzoic acid
CID 114485468
4-[(3-hydroxy-N-methylanilino)methyl]benzoic acid
CID 107736702
N-(3-fluorophenyl)-N-[[4-(4-hydroxyphenyl)phenyl]methyl]benzamide
CID 156654005
N-benzyl-N-[(3-fluorophenyl)methyl]formamide
CID 87852455
4-[(E)-2-(3-fluorophenyl)ethenyl]benzoic acid
CID 170326010
4-[3-(3-fluorophenyl)propanoyl]benzoic acid
CID 82123939
2-(N-ethyl-3-fluoroanilino)-2-methylpropanoic acid
CID 114999043

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-N-formylanilino)methyl]benzoic acid?
The IUPAC name of 4-[(3-fluoro-N-formylanilino)methyl]benzoic acid (CID 20848164) is 4-[(3-fluoro-N-formylanilino)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-fluoro-N-formylanilino)methyl]benzoic acid?
The canonical SMILES for 4-[(3-fluoro-N-formylanilino)methyl]benzoic acid is O=CN(Cc1ccc(C(=O)O)cc1)c1cccc(F)c1.
What is the InChIKey of 4-[(3-fluoro-N-formylanilino)methyl]benzoic acid?
The InChIKey is HVLOBYDNOARHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO3/c16-13-2-1-3-14(8-13)17(10-18)9-11-4-6-12(7-5-11)15(19)20/h1-8,10H,9H2,(H,19,20).
What are the key properties of 4-[(3-fluoro-N-formylanilino)methyl]benzoic acid?
4-[(3-fluoro-N-formylanilino)methyl]benzoic acid has a molecular weight of 273.26 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-N-formylanilino)methyl]benzoic acid is sourced from PubChem (CID 20848164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).