2,3-difluoro-4-piperidin-2-ylbenzoic acid

C12H13F2NO2 — CID 117354547

IUPAC2,3-difluoro-4-piperidin-2-ylbenzoic acid
SMILESO=C(O)c1ccc(C2CCCCN2)c(F)c1F
InChIInChI=1S/C12H13F2NO2/c13-10-7(9-3-1-2-6-15-9)4-5-8(11(10)14)12(16)17/h4-5,9,15H,1-3,6H2,(H,16,17)
InChIKeyZKAKFNAZRIXISS-UHFFFAOYSA-N
MW241.24 g/mol
LogP2.48
Rot. Bonds2

About 2,3-difluoro-4-piperidin-2-ylbenzoic acid

2,3-difluoro-4-piperidin-2-ylbenzoic acid (PubChem CID 117354547) has the molecular formula C12H13F2NO2 and a molecular weight of 241.24 g/mol. Its IUPAC name is 2,3-difluoro-4-piperidin-2-ylbenzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-piperidin-2-ylbenzoic acid
PubChem CID117354547
Molecular FormulaC12H13F2NO2
Molecular Weight241.24 g/mol
Exact Mass241.09
IUPAC Name2,3-difluoro-4-piperidin-2-ylbenzoic acid
SMILESO=C(O)c1ccc(C2CCCCN2)c(F)c1F
InChIInChI=1S/C12H13F2NO2/c13-10-7(9-3-1-2-6-15-9)4-5-8(11(10)14)12(16)17/h4-5,9,15H,1-3,6H2,(H,16,17)
InChIKeyZKAKFNAZRIXISS-UHFFFAOYSA-N
XLogP2.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-2-pyrrolidin-2-ylbenzoic acid
CID 66690944
2-(2,3-difluoro-4-methylphenyl)piperidine
CID 84678474
2,4-dihydroxy-5-piperidin-2-ylbenzoic acid
CID 117346375
2-(azepan-2-yl)-5-methoxybenzoic acid
CID 12784739
(2R)-2-(3-bromo-2-fluorophenyl)piperidine;hydrochloride
CID 171195428
2-(3-bromo-2-fluorophenyl)azepane
CID 106646528
3-fluoro-4-[(2S)-pyrrolidin-2-yl]benzoic acid;hydrochloride
CID 66519532
2-(4-bromo-2-fluoro-3-methylphenyl)piperidine
CID 117432838
2-(azetidin-2-yl)-4-fluorobenzoic acid
CID 55297261
2-(2-bromo-3,4-difluorophenyl)piperidine
CID 84714328
2-fluoro-5-pyrrolidin-2-ylbenzoic acid
CID 77131521
(2S)-2-[2-fluoro-3-(trifluoromethyl)phenyl]piperidine;hydrochloride
CID 171195018

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-piperidin-2-ylbenzoic acid?
The IUPAC name of 2,3-difluoro-4-piperidin-2-ylbenzoic acid (CID 117354547) is 2,3-difluoro-4-piperidin-2-ylbenzoic acid.
What is the SMILES notation for 2,3-difluoro-4-piperidin-2-ylbenzoic acid?
The canonical SMILES for 2,3-difluoro-4-piperidin-2-ylbenzoic acid is O=C(O)c1ccc(C2CCCCN2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-piperidin-2-ylbenzoic acid?
The InChIKey is ZKAKFNAZRIXISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2/c13-10-7(9-3-1-2-6-15-9)4-5-8(11(10)14)12(16)17/h4-5,9,15H,1-3,6H2,(H,16,17).
What are the key properties of 2,3-difluoro-4-piperidin-2-ylbenzoic acid?
2,3-difluoro-4-piperidin-2-ylbenzoic acid has a molecular weight of 241.24 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-piperidin-2-ylbenzoic acid is sourced from PubChem (CID 117354547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).