3-(4-fluorophenyl)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propanenitrile

C15H16F4N2O — CID 154720410

IUPAC3-(4-fluorophenyl)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propanenitrile
SMILESN#CC(Cc1ccc(F)cc1)N1CCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C15H16F4N2O/c16-12-3-1-11(2-4-12)9-13(10-20)21-7-5-14(22,6-8-21)15(17,18)19/h1-4,13,22H,5-9H2
InChIKeyRJUAZIAOHYUQAV-UHFFFAOYSA-N
MW316.30 g/mol
LogP2.65
Rot. Bonds3

About 3-(4-fluorophenyl)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propanenitrile

3-(4-fluorophenyl)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propanenitrile (PubChem CID 154720410) has the molecular formula C15H16F4N2O and a molecular weight of 316.30 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propanenitrile
PubChem CID154720410
Molecular FormulaC15H16F4N2O
Molecular Weight316.30 g/mol
Exact Mass316.12
IUPAC Name3-(4-fluorophenyl)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propanenitrile
SMILESN#CC(Cc1ccc(F)cc1)N1CCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C15H16F4N2O/c16-12-3-1-11(2-4-12)9-13(10-20)21-7-5-14(22,6-8-21)15(17,18)19/h1-4,13,22H,5-9H2
InChIKeyRJUAZIAOHYUQAV-UHFFFAOYSA-N
XLogP2.65
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propanenitrile?
The IUPAC name of 3-(4-fluorophenyl)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propanenitrile (CID 154720410) is 3-(4-fluorophenyl)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propanenitrile.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propanenitrile?
The canonical SMILES for 3-(4-fluorophenyl)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propanenitrile is N#CC(Cc1ccc(F)cc1)N1CCC(O)(C(F)(F)F)CC1.
What is the InChIKey of 3-(4-fluorophenyl)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propanenitrile?
The InChIKey is RJUAZIAOHYUQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4N2O/c16-12-3-1-11(2-4-12)9-13(10-20)21-7-5-14(22,6-8-21)15(17,18)19/h1-4,13,22H,5-9H2.
What are the key properties of 3-(4-fluorophenyl)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propanenitrile?
3-(4-fluorophenyl)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propanenitrile has a molecular weight of 316.30 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propanenitrile is sourced from PubChem (CID 154720410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).