2-fluoro-5-[(2-hydroxy-5-methylphenyl)methylamino]benzoic acid

C15H14FNO3 — CID 63324809

IUPAC2-fluoro-5-[(2-hydroxy-5-methylphenyl)methylamino]benzoic acid
SMILESCc1ccc(O)c(CNc2ccc(F)c(C(=O)O)c2)c1
InChIInChI=1S/C15H14FNO3/c1-9-2-5-14(18)10(6-9)8-17-11-3-4-13(16)12(7-11)15(19)20/h2-7,17-18H,8H2,1H3,(H,19,20)
InChIKeyFXBFLUHHZGXSMS-UHFFFAOYSA-N
MW275.28 g/mol
LogP3.15
Rot. Bonds4

About 2-fluoro-5-[(2-hydroxy-5-methylphenyl)methylamino]benzoic acid

2-fluoro-5-[(2-hydroxy-5-methylphenyl)methylamino]benzoic acid (PubChem CID 63324809) has the molecular formula C15H14FNO3 and a molecular weight of 275.28 g/mol. Its IUPAC name is 2-fluoro-5-[(2-hydroxy-5-methylphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(2-hydroxy-5-methylphenyl)methylamino]benzoic acid
PubChem CID63324809
Molecular FormulaC15H14FNO3
Molecular Weight275.28 g/mol
Exact Mass275.10
IUPAC Name2-fluoro-5-[(2-hydroxy-5-methylphenyl)methylamino]benzoic acid
SMILESCc1ccc(O)c(CNc2ccc(F)c(C(=O)O)c2)c1
InChIInChI=1S/C15H14FNO3/c1-9-2-5-14(18)10(6-9)8-17-11-3-4-13(16)12(7-11)15(19)20/h2-7,17-18H,8H2,1H3,(H,19,20)
InChIKeyFXBFLUHHZGXSMS-UHFFFAOYSA-N
XLogP3.15
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 53.15
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

methyl 5-[(2,5-dimethylphenyl)methylamino]-2-fluorobenzoate
CID 60732379
2-[(3,5-difluoroanilino)methyl]-4-methylphenol
CID 63323682
2-[(3,4-dimethylanilino)methyl]-4-methylphenol
CID 63323211
2-[(4-hydroxyanilino)methyl]-4-methylphenol
CID 55205511
2-[(3-fluoroanilino)methyl]-4-methylphenol
CID 63323256
methyl 5-[(5-bromo-2-hydroxyphenyl)methylamino]-2-fluorobenzoate
CID 107737733
5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-fluorobenzoic acid
CID 79578811
methyl 2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzoate
CID 43715405
4-methyl-2-[(3-methyl-4-nitroanilino)methyl]phenol
CID 63324660
2-fluoro-5-[(3,4,5-trifluorophenyl)methylamino]benzoic acid
CID 63051204
methyl 4-[(2-hydroxy-5-methylphenyl)methylamino]benzoate
CID 63326548
4-methyl-2-[(4-methylsulfonylanilino)methyl]phenol
CID 63323424

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(2-hydroxy-5-methylphenyl)methylamino]benzoic acid?
The IUPAC name of 2-fluoro-5-[(2-hydroxy-5-methylphenyl)methylamino]benzoic acid (CID 63324809) is 2-fluoro-5-[(2-hydroxy-5-methylphenyl)methylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[(2-hydroxy-5-methylphenyl)methylamino]benzoic acid?
The canonical SMILES for 2-fluoro-5-[(2-hydroxy-5-methylphenyl)methylamino]benzoic acid is Cc1ccc(O)c(CNc2ccc(F)c(C(=O)O)c2)c1.
What is the InChIKey of 2-fluoro-5-[(2-hydroxy-5-methylphenyl)methylamino]benzoic acid?
The InChIKey is FXBFLUHHZGXSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO3/c1-9-2-5-14(18)10(6-9)8-17-11-3-4-13(16)12(7-11)15(19)20/h2-7,17-18H,8H2,1H3,(H,19,20).
What are the key properties of 2-fluoro-5-[(2-hydroxy-5-methylphenyl)methylamino]benzoic acid?
2-fluoro-5-[(2-hydroxy-5-methylphenyl)methylamino]benzoic acid has a molecular weight of 275.28 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(2-hydroxy-5-methylphenyl)methylamino]benzoic acid is sourced from PubChem (CID 63324809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).