3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propanenitrile

C15H16ClF3N2O — CID 164667372

IUPAC3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propanenitrile
SMILESN#CCCN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H16ClF3N2O/c16-13-3-2-11(10-12(13)15(17,18)19)14(22)4-8-21(9-5-14)7-1-6-20/h2-3,10,22H,1,4-5,7-9H2
InChIKeyFKOSTEYJECOBKP-UHFFFAOYSA-N
MW332.75 g/mol
LogP3.56
Rot. Bonds3

About 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propanenitrile

3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propanenitrile (PubChem CID 164667372) has the molecular formula C15H16ClF3N2O and a molecular weight of 332.75 g/mol. Its IUPAC name is 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propanenitrile
PubChem CID164667372
Molecular FormulaC15H16ClF3N2O
Molecular Weight332.75 g/mol
Exact Mass332.09
IUPAC Name3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propanenitrile
SMILESN#CCCN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H16ClF3N2O/c16-13-3-2-11(10-12(13)15(17,18)19)14(22)4-8-21(9-5-14)7-1-6-20/h2-3,10,22H,1,4-5,7-9H2
InChIKeyFKOSTEYJECOBKP-UHFFFAOYSA-N
XLogP3.56
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.75
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propanenitrile (CID 164667372) is 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propanenitrile is N#CCCN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propanenitrile?
The InChIKey is FKOSTEYJECOBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N2O/c16-13-3-2-11(10-12(13)15(17,18)19)14(22)4-8-21(9-5-14)7-1-6-20/h2-3,10,22H,1,4-5,7-9H2.
What are the key properties of 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propanenitrile?
3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propanenitrile has a molecular weight of 332.75 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propanenitrile is sourced from PubChem (CID 164667372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).