3-[(cyclohexylamino)methyl]-4-fluorobenzoic acid

C14H18FNO2 — CID 107452338

IUPAC3-[(cyclohexylamino)methyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(CNC2CCCCC2)c1
InChIInChI=1S/C14H18FNO2/c15-13-7-6-10(14(17)18)8-11(13)9-16-12-4-2-1-3-5-12/h6-8,12,16H,1-5,9H2,(H,17,18)
InChIKeyUYAFGWNBMPIRIV-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.95
Rot. Bonds4

About 3-[(cyclohexylamino)methyl]-4-fluorobenzoic acid

3-[(cyclohexylamino)methyl]-4-fluorobenzoic acid (PubChem CID 107452338) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-[(cyclohexylamino)methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(cyclohexylamino)methyl]-4-fluorobenzoic acid
PubChem CID107452338
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name3-[(cyclohexylamino)methyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(CNC2CCCCC2)c1
InChIInChI=1S/C14H18FNO2/c15-13-7-6-10(14(17)18)8-11(13)9-16-12-4-2-1-3-5-12/h6-8,12,16H,1-5,9H2,(H,17,18)
InChIKeyUYAFGWNBMPIRIV-UHFFFAOYSA-N
XLogP2.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-3-[(oxetan-3-ylamino)methyl]benzoic acid
CID 107453080
3-[[(4-carbamoylcyclohexyl)amino]methyl]-4-fluorobenzoic acid
CID 107452622
4-fluoro-3-[[(3-methylcyclobutyl)amino]methyl]benzoic acid
CID 107453364
3-bromo-4-[(cycloheptylamino)methyl]benzoic acid
CID 103237239
4-fluoro-3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid
CID 107452900
3-[[[(1R)-1-cyclopentylethyl]amino]methyl]-4-fluorobenzoic acid
CID 107453171
3-[[(2,2-dimethylcyclohexyl)amino]methyl]-4-fluorobenzoic acid
CID 107453074
3-(cyclopentylsulfanylmethyl)-4-fluorobenzoic acid
CID 63115742
4-fluoro-3-[(piperidin-1-ylamino)methyl]benzoic acid
CID 107453213
4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride
CID 17158513
2-[(cyclohexylamino)methyl]benzoic acid
CID 17156908
4-fluoro-3-[(oxan-4-ylamino)methyl]benzamide
CID 43610147

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclohexylamino)methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(cyclohexylamino)methyl]-4-fluorobenzoic acid (CID 107452338) is 3-[(cyclohexylamino)methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(cyclohexylamino)methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(cyclohexylamino)methyl]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(CNC2CCCCC2)c1.
What is the InChIKey of 3-[(cyclohexylamino)methyl]-4-fluorobenzoic acid?
The InChIKey is UYAFGWNBMPIRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c15-13-7-6-10(14(17)18)8-11(13)9-16-12-4-2-1-3-5-12/h6-8,12,16H,1-5,9H2,(H,17,18).
What are the key properties of 3-[(cyclohexylamino)methyl]-4-fluorobenzoic acid?
3-[(cyclohexylamino)methyl]-4-fluorobenzoic acid has a molecular weight of 251.30 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclohexylamino)methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 107452338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).