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

C16H19FN2O2 — CID 63674101

IUPAC1-(2-cyano-4-fluorophenyl)-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(c2ccc(F)cc2C#N)C1
InChIInChI=1S/C16H19FN2O2/c1-2-6-16(15(20)21)7-3-8-19(11-16)14-5-4-13(17)9-12(14)10-18/h4-5,9H,2-3,6-8,11H2,1H3,(H,20,21)
InChIKeyACWHIGGEYWCUCC-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.17
Rot. Bonds4

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

1-(2-cyano-4-fluorophenyl)-3-propylpiperidine-3-carboxylic acid (PubChem CID 63674101) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is 1-(2-cyano-4-fluorophenyl)-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyano-4-fluorophenyl)-3-propylpiperidine-3-carboxylic acid
PubChem CID63674101
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Name1-(2-cyano-4-fluorophenyl)-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(c2ccc(F)cc2C#N)C1
InChIInChI=1S/C16H19FN2O2/c1-2-6-16(15(20)21)7-3-8-19(11-16)14-5-4-13(17)9-12(14)10-18/h4-5,9H,2-3,6-8,11H2,1H3,(H,20,21)
InChIKeyACWHIGGEYWCUCC-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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Related Compounds

1-(4-cyano-2-fluorophenyl)-3-propylpiperidine-3-carboxylic acid
CID 63136495
1-(4-bromo-2-cyanophenyl)-3-ethylpiperidine-3-carboxylic acid
CID 114890096
1-(3-bromo-4-cyano-2-fluorophenyl)-3-propylpyrrolidine-3-carboxylic acid
CID 107532845
1-(5-fluoro-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63147525
1-(4-cyanophenyl)-3-propylpiperidine-3-carboxylic acid
CID 63136635
1-(3-cyano-6-methyl-2-pyridinyl)-3-propylpiperidine-3-carboxylic acid
CID 63136445
3-ethyl-1-(4-fluoro-2-nitrophenyl)piperidine-3-carboxylic acid
CID 63136387
1-(6-cyano-3-pyridinyl)-3-propylpiperidine-3-carboxylic acid
CID 115487290
1-(2-cyano-4-methylphenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 107926656
1-[(4-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63141029
1-(2-cyano-5-methylphenyl)-4-propylpiperidine-4-carboxylic acid
CID 63126431
1-[(3-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63140936

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-propylpiperidine-3-carboxylic acid (CID 63674101) is 1-(2-cyano-4-fluorophenyl)-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-cyano-4-fluorophenyl)-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-cyano-4-fluorophenyl)-3-propylpiperidine-3-carboxylic acid is CCCC1(C(=O)O)CCCN(c2ccc(F)cc2C#N)C1.
What is the InChIKey of 1-(2-cyano-4-fluorophenyl)-3-propylpiperidine-3-carboxylic acid?
The InChIKey is ACWHIGGEYWCUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2/c1-2-6-16(15(20)21)7-3-8-19(11-16)14-5-4-13(17)9-12(14)10-18/h4-5,9H,2-3,6-8,11H2,1H3,(H,20,21).
What are the key properties of 1-(2-cyano-4-fluorophenyl)-3-propylpiperidine-3-carboxylic acid?
1-(2-cyano-4-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-(2-cyano-4-fluorophenyl)-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63674101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).