3,3,5-trimethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile

C12H19F3N2 — CID 54892489

IUPAC3,3,5-trimethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile
SMILESCC1CC(C)(C)CC(C#N)(NCC(F)(F)F)C1
InChIInChI=1S/C12H19F3N2/c1-9-4-10(2,3)6-11(5-9,7-16)17-8-12(13,14)15/h9,17H,4-6,8H2,1-3H3
InChIKeyQYLMCPXQDDRWOI-UHFFFAOYSA-N
MW248.29 g/mol
LogP3.25
Rot. Bonds2

About 3,3,5-trimethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile

3,3,5-trimethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile (PubChem CID 54892489) has the molecular formula C12H19F3N2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 3,3,5-trimethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3,3,5-trimethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile
PubChem CID54892489
Molecular FormulaC12H19F3N2
Molecular Weight248.29 g/mol
Exact Mass248.15
IUPAC Name3,3,5-trimethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile
SMILESCC1CC(C)(C)CC(C#N)(NCC(F)(F)F)C1
InChIInChI=1S/C12H19F3N2/c1-9-4-10(2,3)6-11(5-9,7-16)17-8-12(13,14)15/h9,17H,4-6,8H2,1-3H3
InChIKeyQYLMCPXQDDRWOI-UHFFFAOYSA-N
XLogP3.25
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,3,5-trimethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,5-trimethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3,3,5-trimethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile (CID 54892489) is 3,3,5-trimethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3,3,5-trimethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3,3,5-trimethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile is CC1CC(C)(C)CC(C#N)(NCC(F)(F)F)C1.
What is the InChIKey of 3,3,5-trimethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile?
The InChIKey is QYLMCPXQDDRWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2/c1-9-4-10(2,3)6-11(5-9,7-16)17-8-12(13,14)15/h9,17H,4-6,8H2,1-3H3.
What are the key properties of 3,3,5-trimethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile?
3,3,5-trimethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile has a molecular weight of 248.29 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 54892489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).