3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid

C15H20FNO3 — CID 103968375

IUPAC3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCC2(CO)CCCCC2)c(F)c1
InChIInChI=1S/C15H20FNO3/c16-12-8-11(14(19)20)4-5-13(12)17-9-15(10-18)6-2-1-3-7-15/h4-5,8,17-18H,1-3,6-7,9-10H2,(H,19,20)
InChIKeyQGCZKLABVGFOAS-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.88
Rot. Bonds5

About 3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid

3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid (PubChem CID 103968375) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
PubChem CID103968375
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCC2(CO)CCCCC2)c(F)c1
InChIInChI=1S/C15H20FNO3/c16-12-8-11(14(19)20)4-5-13(12)17-9-15(10-18)6-2-1-3-7-15/h4-5,8,17-18H,1-3,6-7,9-10H2,(H,19,20)
InChIKeyQGCZKLABVGFOAS-UHFFFAOYSA-N
XLogP2.88
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1-ethylcyclobutyl)methylamino]-3-fluorobenzoic acid
CID 114109711
3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 63831279
2,3-difluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
CID 103967280
2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
CID 107540461
4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-3-methylbenzamide
CID 81413360
3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzoic acid
CID 102823234
1-(2,4-difluorophenyl)-3-[[1-(hydroxymethyl)cyclohexyl]methyl]urea
CID 115683139
4-[[1-(aminomethyl)cyclopropyl]methylamino]-3-fluorobenzamide
CID 112748882
4-(ethylamino)-3-fluorobenzoic acid
CID 62711804
2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-5-methylbenzoic acid
CID 115360531
4-(benzylamino)-3-fluorobenzoic acid
CID 62711973
4-amino-3-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide
CID 115357758

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid?
The IUPAC name of 3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid (CID 103968375) is 3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid is O=C(O)c1ccc(NCC2(CO)CCCCC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid?
The InChIKey is QGCZKLABVGFOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c16-12-8-11(14(19)20)4-5-13(12)17-9-15(10-18)6-2-1-3-7-15/h4-5,8,17-18H,1-3,6-7,9-10H2,(H,19,20).
What are the key properties of 3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid?
3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid has a molecular weight of 281.33 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid is sourced from PubChem (CID 103968375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).