1-benzyl-3,3-difluoropiperidine-4-carboxylic acid;hydrochloride

C13H16ClF2NO2 — CID 119031492

IUPAC1-benzyl-3,3-difluoropiperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(Cc2ccccc2)CC1(F)F
InChIInChI=1S/C13H15F2NO2.ClH/c14-13(15)9-16(7-6-11(13)12(17)18)8-10-4-2-1-3-5-10;/h1-5,11H,6-9H2,(H,17,18);1H
InChIKeyOVSIOYRMISCZSG-UHFFFAOYSA-N
MW291.72 g/mol
LogP2.65
Rot. Bonds3

About 1-benzyl-3,3-difluoropiperidine-4-carboxylic acid;hydrochloride

1-benzyl-3,3-difluoropiperidine-4-carboxylic acid;hydrochloride (PubChem CID 119031492) has the molecular formula C13H16ClF2NO2 and a molecular weight of 291.72 g/mol. Its IUPAC name is 1-benzyl-3,3-difluoropiperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-benzyl-3,3-difluoropiperidine-4-carboxylic acid;hydrochloride
PubChem CID119031492
Molecular FormulaC13H16ClF2NO2
Molecular Weight291.72 g/mol
Exact Mass291.08
IUPAC Name1-benzyl-3,3-difluoropiperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(Cc2ccccc2)CC1(F)F
InChIInChI=1S/C13H15F2NO2.ClH/c14-13(15)9-16(7-6-11(13)12(17)18)8-10-4-2-1-3-5-10;/h1-5,11H,6-9H2,(H,17,18);1H
InChIKeyOVSIOYRMISCZSG-UHFFFAOYSA-N
XLogP2.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.72
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,3-difluoropiperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-benzyl-3,3-difluoropiperidine-4-carboxylic acid;hydrochloride (CID 119031492) is 1-benzyl-3,3-difluoropiperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-benzyl-3,3-difluoropiperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-benzyl-3,3-difluoropiperidine-4-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCN(Cc2ccccc2)CC1(F)F.
What is the InChIKey of 1-benzyl-3,3-difluoropiperidine-4-carboxylic acid;hydrochloride?
The InChIKey is OVSIOYRMISCZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2.ClH/c14-13(15)9-16(7-6-11(13)12(17)18)8-10-4-2-1-3-5-10;/h1-5,11H,6-9H2,(H,17,18);1H.
What are the key properties of 1-benzyl-3,3-difluoropiperidine-4-carboxylic acid;hydrochloride?
1-benzyl-3,3-difluoropiperidine-4-carboxylic acid;hydrochloride has a molecular weight of 291.72 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,3-difluoropiperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 119031492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).