4,4-dimethyl-2-(2,2,2-trifluoroethylamino)pentanenitrile

C9H15F3N2 — CID 62951730

IUPAC4,4-dimethyl-2-(2,2,2-trifluoroethylamino)pentanenitrile
SMILESCC(C)(C)CC(C#N)NCC(F)(F)F
InChIInChI=1S/C9H15F3N2/c1-8(2,3)4-7(5-13)14-6-9(10,11)12/h7,14H,4,6H2,1-3H3
InChIKeyRTXRBPWGTJBBCH-UHFFFAOYSA-N
MW208.23 g/mol
LogP2.47
Rot. Bonds3

About 4,4-dimethyl-2-(2,2,2-trifluoroethylamino)pentanenitrile

4,4-dimethyl-2-(2,2,2-trifluoroethylamino)pentanenitrile (PubChem CID 62951730) has the molecular formula C9H15F3N2 and a molecular weight of 208.23 g/mol. Its IUPAC name is 4,4-dimethyl-2-(2,2,2-trifluoroethylamino)pentanenitrile.

Molecular Properties

Compound Name4,4-dimethyl-2-(2,2,2-trifluoroethylamino)pentanenitrile
PubChem CID62951730
Molecular FormulaC9H15F3N2
Molecular Weight208.23 g/mol
Exact Mass208.12
IUPAC Name4,4-dimethyl-2-(2,2,2-trifluoroethylamino)pentanenitrile
SMILESCC(C)(C)CC(C#N)NCC(F)(F)F
InChIInChI=1S/C9H15F3N2/c1-8(2,3)4-7(5-13)14-6-9(10,11)12/h7,14H,4,6H2,1-3H3
InChIKeyRTXRBPWGTJBBCH-UHFFFAOYSA-N
XLogP2.47
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4,4-dimethyl-2-(2,2,2-trifluoroethylamino)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-2-(2,2,2-trifluoroethylamino)pentanenitrile?
The IUPAC name of 4,4-dimethyl-2-(2,2,2-trifluoroethylamino)pentanenitrile (CID 62951730) is 4,4-dimethyl-2-(2,2,2-trifluoroethylamino)pentanenitrile.
What is the SMILES notation for 4,4-dimethyl-2-(2,2,2-trifluoroethylamino)pentanenitrile?
The canonical SMILES for 4,4-dimethyl-2-(2,2,2-trifluoroethylamino)pentanenitrile is CC(C)(C)CC(C#N)NCC(F)(F)F.
What is the InChIKey of 4,4-dimethyl-2-(2,2,2-trifluoroethylamino)pentanenitrile?
The InChIKey is RTXRBPWGTJBBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2/c1-8(2,3)4-7(5-13)14-6-9(10,11)12/h7,14H,4,6H2,1-3H3.
What are the key properties of 4,4-dimethyl-2-(2,2,2-trifluoroethylamino)pentanenitrile?
4,4-dimethyl-2-(2,2,2-trifluoroethylamino)pentanenitrile has a molecular weight of 208.23 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(2,2,2-trifluoroethylamino)pentanenitrile is sourced from PubChem (CID 62951730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).