4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzoic acid

C12H12F3NO2 — CID 138986330

IUPAC4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(N2CCCC(F)(F)C2)c(F)c1
InChIInChI=1S/C12H12F3NO2/c13-9-6-8(11(17)18)2-3-10(9)16-5-1-4-12(14,15)7-16/h2-3,6H,1,4-5,7H2,(H,17,18)
InChIKeyUPPWMKRDHLUTMG-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.76
Rot. Bonds2

About 4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzoic acid

4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzoic acid (PubChem CID 138986330) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is 4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzoic acid
PubChem CID138986330
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(N2CCCC(F)(F)C2)c(F)c1
InChIInChI=1S/C12H12F3NO2/c13-9-6-8(11(17)18)2-3-10(9)16-5-1-4-12(14,15)7-16/h2-3,6H,1,4-5,7H2,(H,17,18)
InChIKeyUPPWMKRDHLUTMG-UHFFFAOYSA-N
XLogP2.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-pyrrolidin-1-ylbenzoic acid
CID 28604177
4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzaldehyde
CID 86810596
4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzoic acid
CID 66083166
3-fluoro-4-(4-phenylpiperazin-1-yl)benzoic acid
CID 43826185
4-(3,3-difluoropiperidin-1-yl)-3-nitrobenzoic acid;4-(2-methylpiperidin-1-yl)-3-nitrobenzoic acid
CID 87433394
3-fluoro-4-(3-fluoropyrrolidin-1-yl)benzoic acid
CID 123634729
3-(5-azaspiro[2.3]hexan-5-yl)-4-fluorobenzoic acid
CID 79694414
4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 28604489
4-(4-cyclopropylpiperazin-1-yl)-3-fluorobenzoic acid
CID 61441707
4-(1,1-dioxothiazinan-2-yl)-3-fluorobenzoic acid
CID 116814448
3,3-difluoro-1-(4-fluoro-2-nitrophenyl)piperidine
CID 86810649
methyl 3-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-ethylbenzoate
CID 151464029

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzoic acid?
The IUPAC name of 4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzoic acid (CID 138986330) is 4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzoic acid?
The canonical SMILES for 4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzoic acid is O=C(O)c1ccc(N2CCCC(F)(F)C2)c(F)c1.
What is the InChIKey of 4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzoic acid?
The InChIKey is UPPWMKRDHLUTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c13-9-6-8(11(17)18)2-3-10(9)16-5-1-4-12(14,15)7-16/h2-3,6H,1,4-5,7H2,(H,17,18).
What are the key properties of 4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzoic acid?
4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzoic acid has a molecular weight of 259.23 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzoic acid is sourced from PubChem (CID 138986330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).