2-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetonitrile

C15H17F3N2 — CID 84756828

IUPAC2-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetonitrile
SMILESCC1CCCN(C(C#N)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C15H17F3N2/c1-11-3-2-8-20(10-11)14(9-19)12-4-6-13(7-5-12)15(16,17)18/h4-7,11,14H,2-3,8,10H2,1H3
InChIKeyYNVAKPWOIOTKAR-UHFFFAOYSA-N
MW282.31 g/mol
LogP4.00
Rot. Bonds2

About 2-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetonitrile

2-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 84756828) has the molecular formula C15H17F3N2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetonitrile
PubChem CID84756828
Molecular FormulaC15H17F3N2
Molecular Weight282.31 g/mol
Exact Mass282.13
IUPAC Name2-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetonitrile
SMILESCC1CCCN(C(C#N)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C15H17F3N2/c1-11-3-2-8-20(10-11)14(9-19)12-4-6-13(7-5-12)15(16,17)18/h4-7,11,14H,2-3,8,10H2,1H3
InChIKeyYNVAKPWOIOTKAR-UHFFFAOYSA-N
XLogP4.00
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetonitrile (CID 84756828) is 2-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetonitrile is CC1CCCN(C(C#N)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 2-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is YNVAKPWOIOTKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2/c1-11-3-2-8-20(10-11)14(9-19)12-4-6-13(7-5-12)15(16,17)18/h4-7,11,14H,2-3,8,10H2,1H3.
What are the key properties of 2-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetonitrile?
2-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 282.31 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 84756828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).