4-(3-methoxy-3-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile

C15H17F3N2O — CID 107392587

IUPAC4-(3-methoxy-3-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESCOC1(C)CCCN(c2ccc(C#N)c(C(F)(F)F)c2)C1
InChIInChI=1S/C15H17F3N2O/c1-14(21-2)6-3-7-20(10-14)12-5-4-11(9-19)13(8-12)15(16,17)18/h4-5,8H,3,6-7,10H2,1-2H3
InChIKeyUYZXCIBWTYKNTM-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.58
Rot. Bonds2

About 4-(3-methoxy-3-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile

4-(3-methoxy-3-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 107392587) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-(3-methoxy-3-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3-methoxy-3-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID107392587
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name4-(3-methoxy-3-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESCOC1(C)CCCN(c2ccc(C#N)c(C(F)(F)F)c2)C1
InChIInChI=1S/C15H17F3N2O/c1-14(21-2)6-3-7-20(10-14)12-5-4-11(9-19)13(8-12)15(16,17)18/h4-5,8H,3,6-7,10H2,1-2H3
InChIKeyUYZXCIBWTYKNTM-UHFFFAOYSA-N
XLogP3.58
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.58
H-Bond Donors ≤ 50
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-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 80702838
4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 138991932
3-amino-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 107325367
4-thiomorpholin-4-yl-2-(trifluoromethyl)benzonitrile
CID 43138542
4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 103739592
4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 60584985
4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 11403582
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 43581814
4-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 115969562
4-(3-methoxy-3-methylpiperidin-1-yl)-2-methylbenzoic acid
CID 107393006

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-3-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3-methoxy-3-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile (CID 107392587) is 4-(3-methoxy-3-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3-methoxy-3-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3-methoxy-3-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile is COC1(C)CCCN(c2ccc(C#N)c(C(F)(F)F)c2)C1.
What is the InChIKey of 4-(3-methoxy-3-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is UYZXCIBWTYKNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O/c1-14(21-2)6-3-7-20(10-14)12-5-4-11(9-19)13(8-12)15(16,17)18/h4-5,8H,3,6-7,10H2,1-2H3.
What are the key properties of 4-(3-methoxy-3-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile?
4-(3-methoxy-3-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 298.31 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-3-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 107392587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).