1-(4-cyano-2-fluorophenyl)-3-propylpiperidine-3-carboxylic acid

C16H19FN2O2 — CID 63136495

IUPAC1-(4-cyano-2-fluorophenyl)-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(c2ccc(C#N)cc2F)C1
InChIInChI=1S/C16H19FN2O2/c1-2-6-16(15(20)21)7-3-8-19(11-16)14-5-4-12(10-18)9-13(14)17/h4-5,9H,2-3,6-8,11H2,1H3,(H,20,21)
InChIKeyHIILFANMTOWPGD-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.17
Rot. Bonds4

About 1-(4-cyano-2-fluorophenyl)-3-propylpiperidine-3-carboxylic acid

1-(4-cyano-2-fluorophenyl)-3-propylpiperidine-3-carboxylic acid (PubChem CID 63136495) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is 1-(4-cyano-2-fluorophenyl)-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyano-2-fluorophenyl)-3-propylpiperidine-3-carboxylic acid
PubChem CID63136495
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Name1-(4-cyano-2-fluorophenyl)-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(c2ccc(C#N)cc2F)C1
InChIInChI=1S/C16H19FN2O2/c1-2-6-16(15(20)21)7-3-8-19(11-16)14-5-4-12(10-18)9-13(14)17/h4-5,9H,2-3,6-8,11H2,1H3,(H,20,21)
InChIKeyHIILFANMTOWPGD-UHFFFAOYSA-N
XLogP3.17
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.17
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-fluorophenyl)-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(4-cyano-2-fluorophenyl)-3-propylpiperidine-3-carboxylic acid (CID 63136495) is 1-(4-cyano-2-fluorophenyl)-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-cyano-2-fluorophenyl)-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(4-cyano-2-fluorophenyl)-3-propylpiperidine-3-carboxylic acid is CCCC1(C(=O)O)CCCN(c2ccc(C#N)cc2F)C1.
What is the InChIKey of 1-(4-cyano-2-fluorophenyl)-3-propylpiperidine-3-carboxylic acid?
The InChIKey is HIILFANMTOWPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2/c1-2-6-16(15(20)21)7-3-8-19(11-16)14-5-4-12(10-18)9-13(14)17/h4-5,9H,2-3,6-8,11H2,1H3,(H,20,21).
What are the key properties of 1-(4-cyano-2-fluorophenyl)-3-propylpiperidine-3-carboxylic acid?
1-(4-cyano-2-fluorophenyl)-3-propylpiperidine-3-carboxylic acid has a molecular weight of 290.34 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-2-fluorophenyl)-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63136495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).