2-[(4,4-difluorocyclohexyl)methyl]piperidine-4-carboxylic acid;hydrochloride

C13H22ClF2NO2 — CID 140555376

IUPAC2-[(4,4-difluorocyclohexyl)methyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCNC(CC2CCC(F)(F)CC2)C1
InChIInChI=1S/C13H21F2NO2.ClH/c14-13(15)4-1-9(2-5-13)7-11-8-10(12(17)18)3-6-16-11;/h9-11,16H,1-8H2,(H,17,18);1H
InChIKeyHJUVMSDRNPFNRJ-UHFFFAOYSA-N
MW297.77 g/mol
LogP3.08
Rot. Bonds3

About 2-[(4,4-difluorocyclohexyl)methyl]piperidine-4-carboxylic acid;hydrochloride

2-[(4,4-difluorocyclohexyl)methyl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 140555376) has the molecular formula C13H22ClF2NO2 and a molecular weight of 297.77 g/mol. Its IUPAC name is 2-[(4,4-difluorocyclohexyl)methyl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[(4,4-difluorocyclohexyl)methyl]piperidine-4-carboxylic acid;hydrochloride
PubChem CID140555376
Molecular FormulaC13H22ClF2NO2
Molecular Weight297.77 g/mol
Exact Mass297.13
IUPAC Name2-[(4,4-difluorocyclohexyl)methyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCNC(CC2CCC(F)(F)CC2)C1
InChIInChI=1S/C13H21F2NO2.ClH/c14-13(15)4-1-9(2-5-13)7-11-8-10(12(17)18)3-6-16-11;/h9-11,16H,1-8H2,(H,17,18);1H
InChIKeyHJUVMSDRNPFNRJ-UHFFFAOYSA-N
XLogP3.08
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-difluorocyclohexyl)methyl]piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 2-[(4,4-difluorocyclohexyl)methyl]piperidine-4-carboxylic acid;hydrochloride (CID 140555376) is 2-[(4,4-difluorocyclohexyl)methyl]piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-[(4,4-difluorocyclohexyl)methyl]piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[(4,4-difluorocyclohexyl)methyl]piperidine-4-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCNC(CC2CCC(F)(F)CC2)C1.
What is the InChIKey of 2-[(4,4-difluorocyclohexyl)methyl]piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is HJUVMSDRNPFNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO2.ClH/c14-13(15)4-1-9(2-5-13)7-11-8-10(12(17)18)3-6-16-11;/h9-11,16H,1-8H2,(H,17,18);1H.
What are the key properties of 2-[(4,4-difluorocyclohexyl)methyl]piperidine-4-carboxylic acid;hydrochloride?
2-[(4,4-difluorocyclohexyl)methyl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 297.77 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-difluorocyclohexyl)methyl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 140555376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).