4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid

C13H12F2N2O2 — CID 23149913

IUPAC4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid
SMILESN#CC1(c2cc(F)cc(F)c2)CCN(C(=O)O)CC1
InChIInChI=1S/C13H12F2N2O2/c14-10-5-9(6-11(15)7-10)13(8-16)1-3-17(4-2-13)12(18)19/h5-7H,1-4H2,(H,18,19)
InChIKeyVTLWUGZAMHCMMR-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.50
Rot. Bonds1

About 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid

4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid (PubChem CID 23149913) has the molecular formula C13H12F2N2O2 and a molecular weight of 266.25 g/mol. Its IUPAC name is 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid
PubChem CID23149913
Molecular FormulaC13H12F2N2O2
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid
SMILESN#CC1(c2cc(F)cc(F)c2)CCN(C(=O)O)CC1
InChIInChI=1S/C13H12F2N2O2/c14-10-5-9(6-11(15)7-10)13(8-16)1-3-17(4-2-13)12(18)19/h5-7H,1-4H2,(H,18,19)
InChIKeyVTLWUGZAMHCMMR-UHFFFAOYSA-N
XLogP2.50
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid (CID 23149913) is 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid is N#CC1(c2cc(F)cc(F)c2)CCN(C(=O)O)CC1.
What is the InChIKey of 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid?
The InChIKey is VTLWUGZAMHCMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2/c14-10-5-9(6-11(15)7-10)13(8-16)1-3-17(4-2-13)12(18)19/h5-7H,1-4H2,(H,18,19).
What are the key properties of 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid?
4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid has a molecular weight of 266.25 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 23149913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).