4-fluoro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzoic acid

C14H11F2NO3 — CID 107694345

IUPAC4-fluoro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(F)c(NCc2cc(F)ccc2O)c1
InChIInChI=1S/C14H11F2NO3/c15-10-2-4-13(18)9(5-10)7-17-12-6-8(14(19)20)1-3-11(12)16/h1-6,17-18H,7H2,(H,19,20)
InChIKeyWJLBTVBBQDUDHF-UHFFFAOYSA-N
MW279.24 g/mol
LogP2.98
Rot. Bonds4

About 4-fluoro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzoic acid

4-fluoro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzoic acid (PubChem CID 107694345) has the molecular formula C14H11F2NO3 and a molecular weight of 279.24 g/mol. Its IUPAC name is 4-fluoro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzoic acid
PubChem CID107694345
Molecular FormulaC14H11F2NO3
Molecular Weight279.24 g/mol
Exact Mass279.07
IUPAC Name4-fluoro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(F)c(NCc2cc(F)ccc2O)c1
InChIInChI=1S/C14H11F2NO3/c15-10-2-4-13(18)9(5-10)7-17-12-6-8(14(19)20)1-3-11(12)16/h1-6,17-18H,7H2,(H,19,20)
InChIKeyWJLBTVBBQDUDHF-UHFFFAOYSA-N
XLogP2.98
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-[(2,5-difluoroanilino)methyl]benzoic acid
CID 103232826
4-[(2,5-difluoroanilino)methyl]benzoic acid
CID 55049553
3-[(2-ethylphenyl)methylamino]-4-fluorobenzoic acid
CID 62391430
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid
CID 107452535
3-[(2-bromo-4-fluoroanilino)methyl]-4-fluorobenzoic acid
CID 107452485
4-fluoro-3-[(2,4,5-trifluoroanilino)methyl]benzoic acid
CID 107452844
4-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbenzoic acid
CID 43736136
3-[(2-hydroxy-5-methylphenyl)methylamino]-4-methoxybenzoic acid
CID 63743460
2-[(2-bromo-4-chloroanilino)methyl]-4-fluorophenol
CID 107694491
3-(1-benzothiophen-3-ylmethylamino)-4-fluorobenzoic acid
CID 62698098
3-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-fluorobenzoic acid
CID 79578895
3-[(2-hydroxyphenyl)methylamino]-4-methylbenzoic acid
CID 43727465

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzoic acid?
The IUPAC name of 4-fluoro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzoic acid (CID 107694345) is 4-fluoro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzoic acid is O=C(O)c1ccc(F)c(NCc2cc(F)ccc2O)c1.
What is the InChIKey of 4-fluoro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzoic acid?
The InChIKey is WJLBTVBBQDUDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO3/c15-10-2-4-13(18)9(5-10)7-17-12-6-8(14(19)20)1-3-11(12)16/h1-6,17-18H,7H2,(H,19,20).
What are the key properties of 4-fluoro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzoic acid?
4-fluoro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzoic acid has a molecular weight of 279.24 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzoic acid is sourced from PubChem (CID 107694345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).