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

C14H11ClFNO3 — CID 107685555

IUPAC2-chloro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoic acid
SMILESO=C(O)c1cc(NCc2ccc(O)c(F)c2)ccc1Cl
InChIInChI=1S/C14H11ClFNO3/c15-11-3-2-9(6-10(11)14(19)20)17-7-8-1-4-13(18)12(16)5-8/h1-6,17-18H,7H2,(H,19,20)
InChIKeyKPLGHMXZDBTJNM-UHFFFAOYSA-N
MW295.70 g/mol
LogP3.49
Rot. Bonds4

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

2-chloro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoic acid (PubChem CID 107685555) has the molecular formula C14H11ClFNO3 and a molecular weight of 295.70 g/mol. Its IUPAC name is 2-chloro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoic acid
PubChem CID107685555
Molecular FormulaC14H11ClFNO3
Molecular Weight295.70 g/mol
Exact Mass295.04
IUPAC Name2-chloro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoic acid
SMILESO=C(O)c1cc(NCc2ccc(O)c(F)c2)ccc1Cl
InChIInChI=1S/C14H11ClFNO3/c15-11-3-2-9(6-10(11)14(19)20)17-7-8-1-4-13(18)12(16)5-8/h1-6,17-18H,7H2,(H,19,20)
InChIKeyKPLGHMXZDBTJNM-UHFFFAOYSA-N
XLogP3.49
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.70
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-[(3,5-difluorophenyl)methylamino]benzoic acid
CID 106528384
5-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzoic acid
CID 83230245
2-chloro-4-[(4-chloro-3-fluorophenyl)methylamino]phenol
CID 107678415
4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-fluorophenol
CID 107685350
2-chloro-5-[(3-chloro-5-fluorophenyl)methylamino]benzoic acid
CID 114452545
2-chloro-5-[(2,3,4-trihydroxyphenyl)methylamino]benzoic acid
CID 107730669
4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,2-diol
CID 43721424
2-chloro-5-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid
CID 43736351
2-chloro-5-[(3-fluoro-4-methylphenyl)methylamino]benzamide
CID 63646371
2-chloro-5-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid
CID 115526263
5-[2-(4-chlorophenyl)ethylamino]-2-hydroxybenzoic acid;5-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxybenzoic acid
CID 175364280
4-[(3-bromo-4-fluoroanilino)methyl]-2-fluorophenol
CID 107686001

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoic acid (CID 107685555) is 2-chloro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoic acid is O=C(O)c1cc(NCc2ccc(O)c(F)c2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoic acid?
The InChIKey is KPLGHMXZDBTJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO3/c15-11-3-2-9(6-10(11)14(19)20)17-7-8-1-4-13(18)12(16)5-8/h1-6,17-18H,7H2,(H,19,20).
What are the key properties of 2-chloro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoic acid?
2-chloro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoic acid has a molecular weight of 295.70 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoic acid is sourced from PubChem (CID 107685555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).