4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile

C15H17F3N2O — CID 138991932

IUPAC4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)CN(c2ccc(C#N)c(C(F)(F)F)c2)CCC1O
InChIInChI=1S/C15H17F3N2O/c1-14(2)9-20(6-5-13(14)21)11-4-3-10(8-19)12(7-11)15(16,17)18/h3-4,7,13,21H,5-6,9H2,1-2H3
InChIKeyJERCGGUWQMWQIR-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.17
Rot. Bonds1

About 4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile

4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 138991932) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID138991932
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)CN(c2ccc(C#N)c(C(F)(F)F)c2)CCC1O
InChIInChI=1S/C15H17F3N2O/c1-14(2)9-20(6-5-13(14)21)11-4-3-10(8-19)12(7-11)15(16,17)18/h3-4,7,13,21H,5-6,9H2,1-2H3
InChIKeyJERCGGUWQMWQIR-UHFFFAOYSA-N
XLogP3.17
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 103868182
4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 80702838
4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43320702
4-(3-methoxy-3-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 107392587
4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 133396140
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
3-amino-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 107325367
4-thiomorpholin-4-yl-2-(trifluoromethyl)benzonitrile
CID 43138542
4-[(3R)-4-(4-hydroxyphenyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992767
2-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122062329
2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid
CID 118525294
4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 60584985

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile (CID 138991932) is 4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile is CC1(C)CN(c2ccc(C#N)c(C(F)(F)F)c2)CCC1O.
What is the InChIKey of 4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is JERCGGUWQMWQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O/c1-14(2)9-20(6-5-13(14)21)11-4-3-10(8-19)12(7-11)15(16,17)18/h3-4,7,13,21H,5-6,9H2,1-2H3.
What are the key properties of 4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile?
4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 298.31 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 138991932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).