2-(1-propylpiperidin-4-yl)-6-(trifluoromethyl)benzonitrile

C16H19F3N2 — CID 11543903

IUPAC2-(1-propylpiperidin-4-yl)-6-(trifluoromethyl)benzonitrile
SMILESCCCN1CCC(c2cccc(C(F)(F)F)c2C#N)CC1
InChIInChI=1S/C16H19F3N2/c1-2-8-21-9-6-12(7-10-21)13-4-3-5-15(14(13)11-20)16(17,18)19/h3-5,12H,2,6-10H2,1H3
InChIKeyGGVXDWKWNHONNQ-UHFFFAOYSA-N
MW296.34 g/mol
LogP4.17
Rot. Bonds3

About 2-(1-propylpiperidin-4-yl)-6-(trifluoromethyl)benzonitrile

2-(1-propylpiperidin-4-yl)-6-(trifluoromethyl)benzonitrile (PubChem CID 11543903) has the molecular formula C16H19F3N2 and a molecular weight of 296.34 g/mol. Its IUPAC name is 2-(1-propylpiperidin-4-yl)-6-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(1-propylpiperidin-4-yl)-6-(trifluoromethyl)benzonitrile
PubChem CID11543903
Molecular FormulaC16H19F3N2
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name2-(1-propylpiperidin-4-yl)-6-(trifluoromethyl)benzonitrile
SMILESCCCN1CCC(c2cccc(C(F)(F)F)c2C#N)CC1
InChIInChI=1S/C16H19F3N2/c1-2-8-21-9-6-12(7-10-21)13-4-3-5-15(14(13)11-20)16(17,18)19/h3-5,12H,2,6-10H2,1H3
InChIKeyGGVXDWKWNHONNQ-UHFFFAOYSA-N
XLogP4.17
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-propylpiperidin-4-yl)-6-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(1-propylpiperidin-4-yl)-6-(trifluoromethyl)benzonitrile (CID 11543903) is 2-(1-propylpiperidin-4-yl)-6-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(1-propylpiperidin-4-yl)-6-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(1-propylpiperidin-4-yl)-6-(trifluoromethyl)benzonitrile is CCCN1CCC(c2cccc(C(F)(F)F)c2C#N)CC1.
What is the InChIKey of 2-(1-propylpiperidin-4-yl)-6-(trifluoromethyl)benzonitrile?
The InChIKey is GGVXDWKWNHONNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2/c1-2-8-21-9-6-12(7-10-21)13-4-3-5-15(14(13)11-20)16(17,18)19/h3-5,12H,2,6-10H2,1H3.
What are the key properties of 2-(1-propylpiperidin-4-yl)-6-(trifluoromethyl)benzonitrile?
2-(1-propylpiperidin-4-yl)-6-(trifluoromethyl)benzonitrile has a molecular weight of 296.34 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propylpiperidin-4-yl)-6-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11543903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).