4-fluoro-3-[(piperidin-1-ylamino)methyl]benzoic acid

C13H17FN2O2 — CID 107453213

IUPAC4-fluoro-3-[(piperidin-1-ylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(CNN2CCCCC2)c1
InChIInChI=1S/C13H17FN2O2/c14-12-5-4-10(13(17)18)8-11(12)9-15-16-6-2-1-3-7-16/h4-5,8,15H,1-3,6-7,9H2,(H,17,18)
InChIKeyMXDNUZMCQWIZTE-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.01
Rot. Bonds4

About 4-fluoro-3-[(piperidin-1-ylamino)methyl]benzoic acid

4-fluoro-3-[(piperidin-1-ylamino)methyl]benzoic acid (PubChem CID 107453213) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 4-fluoro-3-[(piperidin-1-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(piperidin-1-ylamino)methyl]benzoic acid
PubChem CID107453213
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name4-fluoro-3-[(piperidin-1-ylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(CNN2CCCCC2)c1
InChIInChI=1S/C13H17FN2O2/c14-12-5-4-10(13(17)18)8-11(12)9-15-16-6-2-1-3-7-16/h4-5,8,15H,1-3,6-7,9H2,(H,17,18)
InChIKeyMXDNUZMCQWIZTE-UHFFFAOYSA-N
XLogP2.01
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzoic acid
CID 107453041
3-[(cyclohexylamino)methyl]-4-fluorobenzoic acid
CID 107452338
4-fluoro-3-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid
CID 107453251
4-fluoro-3-[[(1-hydroxycyclohexyl)methylamino]methyl]benzoic acid
CID 107452977
4-fluoro-3-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]benzoic acid
CID 107452835
3-[(benzylamino)methyl]-4-fluorobenzoic acid
CID 68881519
4-fluoro-3-[(2,4,5-trifluoroanilino)methyl]benzoic acid
CID 107452844
4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid
CID 106330219
4-fluoro-3-[(oxetan-3-ylamino)methyl]benzoic acid
CID 107453080
3-[[[(1R)-1-cyclopentylethyl]amino]methyl]-4-fluorobenzoic acid
CID 107453171
4-fluoro-3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid
CID 107452900
3-[[(4-carbamoylcyclohexyl)amino]methyl]-4-fluorobenzoic acid
CID 107452622

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(piperidin-1-ylamino)methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(piperidin-1-ylamino)methyl]benzoic acid (CID 107453213) is 4-fluoro-3-[(piperidin-1-ylamino)methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(piperidin-1-ylamino)methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(piperidin-1-ylamino)methyl]benzoic acid is O=C(O)c1ccc(F)c(CNN2CCCCC2)c1.
What is the InChIKey of 4-fluoro-3-[(piperidin-1-ylamino)methyl]benzoic acid?
The InChIKey is MXDNUZMCQWIZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c14-12-5-4-10(13(17)18)8-11(12)9-15-16-6-2-1-3-7-16/h4-5,8,15H,1-3,6-7,9H2,(H,17,18).
What are the key properties of 4-fluoro-3-[(piperidin-1-ylamino)methyl]benzoic acid?
4-fluoro-3-[(piperidin-1-ylamino)methyl]benzoic acid has a molecular weight of 252.29 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(piperidin-1-ylamino)methyl]benzoic acid is sourced from PubChem (CID 107453213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).