3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile

C14H15F3N2 — CID 107106996

IUPAC3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile
SMILESCc1cccc(C#N)c1N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H15F3N2/c1-10-4-2-5-11(8-18)13(10)19-7-3-6-12(9-19)14(15,16)17/h2,4-5,12H,3,6-7,9H2,1H3
InChIKeyLLGGTBMTKPYXKW-UHFFFAOYSA-N
MW268.28 g/mol
LogP3.65
Rot. Bonds1

About 3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile

3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile (PubChem CID 107106996) has the molecular formula C14H15F3N2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile
PubChem CID107106996
Molecular FormulaC14H15F3N2
Molecular Weight268.28 g/mol
Exact Mass268.12
IUPAC Name3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile
SMILESCc1cccc(C#N)c1N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H15F3N2/c1-10-4-2-5-11(8-18)13(10)19-7-3-6-12(9-19)14(15,16)17/h2,4-5,12H,3,6-7,9H2,1H3
InChIKeyLLGGTBMTKPYXKW-UHFFFAOYSA-N
XLogP3.65
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile?
The IUPAC name of 3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile (CID 107106996) is 3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile is Cc1cccc(C#N)c1N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile?
The InChIKey is LLGGTBMTKPYXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2/c1-10-4-2-5-11(8-18)13(10)19-7-3-6-12(9-19)14(15,16)17/h2,4-5,12H,3,6-7,9H2,1H3.
What are the key properties of 3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile?
3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile has a molecular weight of 268.28 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 107106996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).