4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile

C14H15F3N2O — CID 80702838

IUPAC4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESCC1(O)CCN(c2ccc(C#N)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H15F3N2O/c1-13(20)4-6-19(7-5-13)11-3-2-10(9-18)12(8-11)14(15,16)17/h2-3,8,20H,4-7H2,1H3
InChIKeyXDSGJBHHSXTRKM-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.93
Rot. Bonds1

About 4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile

4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 80702838) has the molecular formula C14H15F3N2O and a molecular weight of 284.28 g/mol. Its IUPAC name is 4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID80702838
Molecular FormulaC14H15F3N2O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESCC1(O)CCN(c2ccc(C#N)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H15F3N2O/c1-13(20)4-6-19(7-5-13)11-3-2-10(9-18)12(8-11)14(15,16)17/h2-3,8,20H,4-7H2,1H3
InChIKeyXDSGJBHHSXTRKM-UHFFFAOYSA-N
XLogP2.93
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.93
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-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 138991932
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 43581814
4-thiomorpholin-4-yl-2-(trifluoromethyl)benzonitrile
CID 43138542
4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 60584985
4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 11403582
4-(3-methoxy-3-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 107392587
3-amino-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 107325367
4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43592139
4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43320702
4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 103739592

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile (CID 80702838) is 4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile is CC1(O)CCN(c2ccc(C#N)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is XDSGJBHHSXTRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O/c1-13(20)4-6-19(7-5-13)11-3-2-10(9-18)12(8-11)14(15,16)17/h2-3,8,20H,4-7H2,1H3.
What are the key properties of 4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile?
4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 284.28 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 80702838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).