4,4-dimethyl-5-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pentanenitrile

C15H25F3N2O — CID 115652082

IUPAC4,4-dimethyl-5-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pentanenitrile
SMILESCC(C)(CCC#N)CNC1CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C15H25F3N2O/c1-14(2,7-4-8-19)10-20-12-5-3-6-13(9-12)21-11-15(16,17)18/h12-13,20H,3-7,9-11H2,1-2H3
InChIKeyDIPFHNWZYBOYJB-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.80
Rot. Bonds7

About 4,4-dimethyl-5-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pentanenitrile

4,4-dimethyl-5-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pentanenitrile (PubChem CID 115652082) has the molecular formula C15H25F3N2O and a molecular weight of 306.37 g/mol. Its IUPAC name is 4,4-dimethyl-5-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pentanenitrile.

Molecular Properties

Compound Name4,4-dimethyl-5-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pentanenitrile
PubChem CID115652082
Molecular FormulaC15H25F3N2O
Molecular Weight306.37 g/mol
Exact Mass306.19
IUPAC Name4,4-dimethyl-5-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pentanenitrile
SMILESCC(C)(CCC#N)CNC1CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C15H25F3N2O/c1-14(2,7-4-8-19)10-20-12-5-3-6-13(9-12)21-11-15(16,17)18/h12-13,20H,3-7,9-11H2,1-2H3
InChIKeyDIPFHNWZYBOYJB-UHFFFAOYSA-N
XLogP3.80
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4,4-dimethyl-5-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pentanenitrile 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 4,4-dimethyl-5-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pentanenitrile?
The IUPAC name of 4,4-dimethyl-5-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pentanenitrile (CID 115652082) is 4,4-dimethyl-5-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pentanenitrile.
What is the SMILES notation for 4,4-dimethyl-5-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pentanenitrile?
The canonical SMILES for 4,4-dimethyl-5-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pentanenitrile is CC(C)(CCC#N)CNC1CCCC(OCC(F)(F)F)C1.
What is the InChIKey of 4,4-dimethyl-5-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pentanenitrile?
The InChIKey is DIPFHNWZYBOYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N2O/c1-14(2,7-4-8-19)10-20-12-5-3-6-13(9-12)21-11-15(16,17)18/h12-13,20H,3-7,9-11H2,1-2H3.
What are the key properties of 4,4-dimethyl-5-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pentanenitrile?
4,4-dimethyl-5-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pentanenitrile has a molecular weight of 306.37 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pentanenitrile is sourced from PubChem (CID 115652082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).