2-(2,2-dimethylpropoxymethyl)-N-[3-(trifluoromethyl)phenyl]butan-1-imine

C17H24F3NO — CID 174517697

IUPAC2-(2,2-dimethylpropoxymethyl)-N-[3-(trifluoromethyl)phenyl]butan-1-imine
SMILESCCC(/C=N/c1cccc(C(F)(F)F)c1)COCC(C)(C)C
InChIInChI=1S/C17H24F3NO/c1-5-13(11-22-12-16(2,3)4)10-21-15-8-6-7-14(9-15)17(18,19)20/h6-10,13H,5,11-12H2,1-4H3/b21-10+
InChIKeyCXGMYYRDHBJHCJ-UFFVCSGVSA-N
MW315.38 g/mol
LogP5.50
Rot. Bonds6

About 2-(2,2-dimethylpropoxymethyl)-N-[3-(trifluoromethyl)phenyl]butan-1-imine

2-(2,2-dimethylpropoxymethyl)-N-[3-(trifluoromethyl)phenyl]butan-1-imine (PubChem CID 174517697) has the molecular formula C17H24F3NO and a molecular weight of 315.38 g/mol. Its IUPAC name is 2-(2,2-dimethylpropoxymethyl)-N-[3-(trifluoromethyl)phenyl]butan-1-imine.

Molecular Properties

Compound Name2-(2,2-dimethylpropoxymethyl)-N-[3-(trifluoromethyl)phenyl]butan-1-imine
PubChem CID174517697
Molecular FormulaC17H24F3NO
Molecular Weight315.38 g/mol
Exact Mass315.18
IUPAC Name2-(2,2-dimethylpropoxymethyl)-N-[3-(trifluoromethyl)phenyl]butan-1-imine
SMILESCCC(/C=N/c1cccc(C(F)(F)F)c1)COCC(C)(C)C
InChIInChI=1S/C17H24F3NO/c1-5-13(11-22-12-16(2,3)4)10-21-15-8-6-7-14(9-15)17(18,19)20/h6-10,13H,5,11-12H2,1-4H3/b21-10+
InChIKeyCXGMYYRDHBJHCJ-UFFVCSGVSA-N
XLogP5.50
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.38
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(2,2-dimethylpropoxymethyl)-N-[3-(trifluoromethyl)phenyl]butan-1-imine 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 2-(2,2-dimethylpropoxymethyl)-N-[3-(trifluoromethyl)phenyl]butan-1-imine?
The IUPAC name of 2-(2,2-dimethylpropoxymethyl)-N-[3-(trifluoromethyl)phenyl]butan-1-imine (CID 174517697) is 2-(2,2-dimethylpropoxymethyl)-N-[3-(trifluoromethyl)phenyl]butan-1-imine.
What is the SMILES notation for 2-(2,2-dimethylpropoxymethyl)-N-[3-(trifluoromethyl)phenyl]butan-1-imine?
The canonical SMILES for 2-(2,2-dimethylpropoxymethyl)-N-[3-(trifluoromethyl)phenyl]butan-1-imine is CCC(/C=N/c1cccc(C(F)(F)F)c1)COCC(C)(C)C.
What is the InChIKey of 2-(2,2-dimethylpropoxymethyl)-N-[3-(trifluoromethyl)phenyl]butan-1-imine?
The InChIKey is CXGMYYRDHBJHCJ-UFFVCSGVSA-N. The full InChI is InChI=1S/C17H24F3NO/c1-5-13(11-22-12-16(2,3)4)10-21-15-8-6-7-14(9-15)17(18,19)20/h6-10,13H,5,11-12H2,1-4H3/b21-10+.
What are the key properties of 2-(2,2-dimethylpropoxymethyl)-N-[3-(trifluoromethyl)phenyl]butan-1-imine?
2-(2,2-dimethylpropoxymethyl)-N-[3-(trifluoromethyl)phenyl]butan-1-imine has a molecular weight of 315.38 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropoxymethyl)-N-[3-(trifluoromethyl)phenyl]butan-1-imine is sourced from PubChem (CID 174517697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).