3,3-difluoropiperidine-4-carboxylic acid

C6H9F2NO2 — CID 83480508

IUPAC3,3-difluoropiperidine-4-carboxylic acid
SMILESO=C(O)C1CCNCC1(F)F
InChIInChI=1S/C6H9F2NO2/c7-6(8)3-9-2-1-4(6)5(10)11/h4,9H,1-3H2,(H,10,11)
InChIKeyDSWSNADCSHIEOB-UHFFFAOYSA-N
MW165.14 g/mol
LogP0.32
Rot. Bonds1

About 3,3-difluoropiperidine-4-carboxylic acid

3,3-difluoropiperidine-4-carboxylic acid (PubChem CID 83480508) has the molecular formula C6H9F2NO2 and a molecular weight of 165.14 g/mol. Its IUPAC name is 3,3-difluoropiperidine-4-carboxylic acid.

Molecular Properties

Compound Name3,3-difluoropiperidine-4-carboxylic acid
PubChem CID83480508
Molecular FormulaC6H9F2NO2
Molecular Weight165.14 g/mol
Exact Mass165.06
IUPAC Name3,3-difluoropiperidine-4-carboxylic acid
SMILESO=C(O)C1CCNCC1(F)F
InChIInChI=1S/C6H9F2NO2/c7-6(8)3-9-2-1-4(6)5(10)11/h4,9H,1-3H2,(H,10,11)
InChIKeyDSWSNADCSHIEOB-UHFFFAOYSA-N
XLogP0.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.14
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-Piperidinecarboxylic acid
CID 3773
Isonipecotic acid hydrochloride
CID 22298
4-Fluoropiperidine-4-carboxylic acid hydrochloride
CID 53393267
4-Fluoropiperidine-4-carboxylic acid
CID 53393268
3-Methylpiperidine-4-carboxylic acid hydrochloride
CID 69169077
1-(2,2-Difluoroethyl)piperidine-4-carboxylic acid hydrochloride
CID 91647610
1-(2,2,2-Trifluoroethyl)piperidine-4-carboxylic acid hydrochloride
CID 91663079
4-(Difluoromethyl)piperidine-4-carboxylic acid hydrochloride
CID 138040731
3-Methyl-4-piperidinecarboxylic acid
CID 4248617
Piperidin-1-ium-4-carboxylate
CID 6931652
2,2-Difluoro-2-(piperidin-4-yl)acetic acid hydrochloride
CID 139026492
4-(2-Fluoroethyl)piperidine-4-carboxylic acid; trifluoroacetic acid
CID 154577297

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoropiperidine-4-carboxylic acid?
The IUPAC name of 3,3-difluoropiperidine-4-carboxylic acid (CID 83480508) is 3,3-difluoropiperidine-4-carboxylic acid.
What is the SMILES notation for 3,3-difluoropiperidine-4-carboxylic acid?
The canonical SMILES for 3,3-difluoropiperidine-4-carboxylic acid is O=C(O)C1CCNCC1(F)F.
What is the InChIKey of 3,3-difluoropiperidine-4-carboxylic acid?
The InChIKey is DSWSNADCSHIEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO2/c7-6(8)3-9-2-1-4(6)5(10)11/h4,9H,1-3H2,(H,10,11).
What are the key properties of 3,3-difluoropiperidine-4-carboxylic acid?
3,3-difluoropiperidine-4-carboxylic acid has a molecular weight of 165.14 g/mol, XLogP of 0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoropiperidine-4-carboxylic acid is sourced from PubChem (CID 83480508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).