1-(4-cyano-2,6-difluorophenyl)-4-ethylpiperidine-4-carboxylic acid

C15H16F2N2O2 — CID 81285251

IUPAC1-(4-cyano-2,6-difluorophenyl)-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2c(F)cc(C#N)cc2F)CC1
InChIInChI=1S/C15H16F2N2O2/c1-2-15(14(20)21)3-5-19(6-4-15)13-11(16)7-10(9-18)8-12(13)17/h7-8H,2-6H2,1H3,(H,20,21)
InChIKeyUJLXWLSXMSOPDA-UHFFFAOYSA-N
MW294.30 g/mol
LogP2.92
Rot. Bonds3

About 1-(4-cyano-2,6-difluorophenyl)-4-ethylpiperidine-4-carboxylic acid

1-(4-cyano-2,6-difluorophenyl)-4-ethylpiperidine-4-carboxylic acid (PubChem CID 81285251) has the molecular formula C15H16F2N2O2 and a molecular weight of 294.30 g/mol. Its IUPAC name is 1-(4-cyano-2,6-difluorophenyl)-4-ethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyano-2,6-difluorophenyl)-4-ethylpiperidine-4-carboxylic acid
PubChem CID81285251
Molecular FormulaC15H16F2N2O2
Molecular Weight294.30 g/mol
Exact Mass294.12
IUPAC Name1-(4-cyano-2,6-difluorophenyl)-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2c(F)cc(C#N)cc2F)CC1
InChIInChI=1S/C15H16F2N2O2/c1-2-15(14(20)21)3-5-19(6-4-15)13-11(16)7-10(9-18)8-12(13)17/h7-8H,2-6H2,1H3,(H,20,21)
InChIKeyUJLXWLSXMSOPDA-UHFFFAOYSA-N
XLogP2.92
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-2,6-difluorophenyl)-4-ethylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(4-cyano-2,6-difluorophenyl)-4-ethylpiperidine-4-carboxylic acid (CID 81285251) is 1-(4-cyano-2,6-difluorophenyl)-4-ethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-cyano-2,6-difluorophenyl)-4-ethylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-cyano-2,6-difluorophenyl)-4-ethylpiperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(c2c(F)cc(C#N)cc2F)CC1.
What is the InChIKey of 1-(4-cyano-2,6-difluorophenyl)-4-ethylpiperidine-4-carboxylic acid?
The InChIKey is UJLXWLSXMSOPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O2/c1-2-15(14(20)21)3-5-19(6-4-15)13-11(16)7-10(9-18)8-12(13)17/h7-8H,2-6H2,1H3,(H,20,21).
What are the key properties of 1-(4-cyano-2,6-difluorophenyl)-4-ethylpiperidine-4-carboxylic acid?
1-(4-cyano-2,6-difluorophenyl)-4-ethylpiperidine-4-carboxylic acid has a molecular weight of 294.30 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-2,6-difluorophenyl)-4-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 81285251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).