4-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carbonitrile

C9H13F3N2 — CID 103994063

IUPAC4-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carbonitrile
SMILESCC1(C#N)CCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H13F3N2/c1-8(6-13)2-4-14(5-3-8)7-9(10,11)12/h2-5,7H2,1H3
InChIKeyKWJAGEOMXSWSGJ-UHFFFAOYSA-N
MW206.21 g/mol
LogP2.17
Rot. Bonds1

About 4-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carbonitrile

4-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carbonitrile (PubChem CID 103994063) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 4-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carbonitrile
PubChem CID103994063
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name4-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carbonitrile
SMILESCC1(C#N)CCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H13F3N2/c1-8(6-13)2-4-14(5-3-8)7-9(10,11)12/h2-5,7H2,1H3
InChIKeyKWJAGEOMXSWSGJ-UHFFFAOYSA-N
XLogP2.17
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carbonitrile?
The IUPAC name of 4-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carbonitrile (CID 103994063) is 4-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carbonitrile.
What is the SMILES notation for 4-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carbonitrile?
The canonical SMILES for 4-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carbonitrile is CC1(C#N)CCN(CC(F)(F)F)CC1.
What is the InChIKey of 4-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carbonitrile?
The InChIKey is KWJAGEOMXSWSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2/c1-8(6-13)2-4-14(5-3-8)7-9(10,11)12/h2-5,7H2,1H3.
What are the key properties of 4-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carbonitrile?
4-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carbonitrile has a molecular weight of 206.21 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carbonitrile is sourced from PubChem (CID 103994063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).