3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanenitrile

C9H15F3N2O — CID 63225059

IUPAC3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanenitrile
SMILESCC(CC#N)N(C)CCOCC(F)(F)F
InChIInChI=1S/C9H15F3N2O/c1-8(3-4-13)14(2)5-6-15-7-9(10,11)12/h8H,3,5-7H2,1-2H3
InChIKeyKWVXCJYNWSJXEY-UHFFFAOYSA-N
MW224.23 g/mol
LogP1.80
Rot. Bonds6

About 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanenitrile

3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanenitrile (PubChem CID 63225059) has the molecular formula C9H15F3N2O and a molecular weight of 224.23 g/mol. Its IUPAC name is 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanenitrile.

Molecular Properties

Compound Name3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanenitrile
PubChem CID63225059
Molecular FormulaC9H15F3N2O
Molecular Weight224.23 g/mol
Exact Mass224.11
IUPAC Name3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanenitrile
SMILESCC(CC#N)N(C)CCOCC(F)(F)F
InChIInChI=1S/C9H15F3N2O/c1-8(3-4-13)14(2)5-6-15-7-9(10,11)12/h8H,3,5-7H2,1-2H3
InChIKeyKWVXCJYNWSJXEY-UHFFFAOYSA-N
XLogP1.80
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanenitrile 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-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanenitrile?
The IUPAC name of 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanenitrile (CID 63225059) is 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanenitrile.
What is the SMILES notation for 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanenitrile?
The canonical SMILES for 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanenitrile is CC(CC#N)N(C)CCOCC(F)(F)F.
What is the InChIKey of 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanenitrile?
The InChIKey is KWVXCJYNWSJXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O/c1-8(3-4-13)14(2)5-6-15-7-9(10,11)12/h8H,3,5-7H2,1-2H3.
What are the key properties of 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanenitrile?
3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanenitrile has a molecular weight of 224.23 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanenitrile is sourced from PubChem (CID 63225059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).