4-[4-(3-hydroxypropyl)piperidin-4-yl]-2-(trifluoromethyl)benzonitrile

C16H19F3N2O — CID 69463090

IUPAC4-[4-(3-hydroxypropyl)piperidin-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C2(CCCO)CCNCC2)cc1C(F)(F)F
InChIInChI=1S/C16H19F3N2O/c17-16(18,19)14-10-13(3-2-12(14)11-20)15(4-1-9-22)5-7-21-8-6-15/h2-3,10,21-22H,1,4-9H2
InChIKeyFQERTBUBSJNCGV-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.97
Rot. Bonds4

About 4-[4-(3-hydroxypropyl)piperidin-4-yl]-2-(trifluoromethyl)benzonitrile

4-[4-(3-hydroxypropyl)piperidin-4-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 69463090) has the molecular formula C16H19F3N2O and a molecular weight of 312.33 g/mol. Its IUPAC name is 4-[4-(3-hydroxypropyl)piperidin-4-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-(3-hydroxypropyl)piperidin-4-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID69463090
Molecular FormulaC16H19F3N2O
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Name4-[4-(3-hydroxypropyl)piperidin-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C2(CCCO)CCNCC2)cc1C(F)(F)F
InChIInChI=1S/C16H19F3N2O/c17-16(18,19)14-10-13(3-2-12(14)11-20)15(4-1-9-22)5-7-21-8-6-15/h2-3,10,21-22H,1,4-9H2
InChIKeyFQERTBUBSJNCGV-UHFFFAOYSA-N
XLogP2.97
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-hydroxypropyl)piperidin-4-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-(3-hydroxypropyl)piperidin-4-yl]-2-(trifluoromethyl)benzonitrile (CID 69463090) is 4-[4-(3-hydroxypropyl)piperidin-4-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-(3-hydroxypropyl)piperidin-4-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-(3-hydroxypropyl)piperidin-4-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(C2(CCCO)CCNCC2)cc1C(F)(F)F.
What is the InChIKey of 4-[4-(3-hydroxypropyl)piperidin-4-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is FQERTBUBSJNCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O/c17-16(18,19)14-10-13(3-2-12(14)11-20)15(4-1-9-22)5-7-21-8-6-15/h2-3,10,21-22H,1,4-9H2.
What are the key properties of 4-[4-(3-hydroxypropyl)piperidin-4-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-(3-hydroxypropyl)piperidin-4-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 312.33 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-hydroxypropyl)piperidin-4-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 69463090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).