3,3-dimethyl-1-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1,4-benzodiazepine

C15H21F3N2 — CID 115519184

IUPAC3,3-dimethyl-1-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCC1(C)CN(CCCC(F)(F)F)c2ccccc2CN1
InChIInChI=1S/C15H21F3N2/c1-14(2)11-20(9-5-8-15(16,17)18)13-7-4-3-6-12(13)10-19-14/h3-4,6-7,19H,5,8-11H2,1-2H3
InChIKeyQGYICUUXDJVNTI-UHFFFAOYSA-N
MW286.34 g/mol
LogP3.72
Rot. Bonds3

About 3,3-dimethyl-1-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1,4-benzodiazepine

3,3-dimethyl-1-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 115519184) has the molecular formula C15H21F3N2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 3,3-dimethyl-1-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name3,3-dimethyl-1-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1,4-benzodiazepine
PubChem CID115519184
Molecular FormulaC15H21F3N2
Molecular Weight286.34 g/mol
Exact Mass286.17
IUPAC Name3,3-dimethyl-1-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCC1(C)CN(CCCC(F)(F)F)c2ccccc2CN1
InChIInChI=1S/C15H21F3N2/c1-14(2)11-20(9-5-8-15(16,17)18)13-7-4-3-6-12(13)10-19-14/h3-4,6-7,19H,5,8-11H2,1-2H3
InChIKeyQGYICUUXDJVNTI-UHFFFAOYSA-N
XLogP3.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,3-dimethyl-1-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1,4-benzodiazepine with MolForge

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

Launch Full Analysis

Related Compounds

3,3-dimethyl-1-(3,3,3-trifluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine
CID 79909371
3,3-diethyl-1-(3,3,3-trifluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine
CID 79909918
3,3-dimethyl-1-(2-phenoxyethyl)-4,5-dihydro-2H-1,4-benzodiazepine
CID 82251725
3,3-dimethyl-1-(2-propan-2-ylsulfonylethyl)-4,5-dihydro-2H-1,4-benzodiazepine
CID 106733433
3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-4,5-dihydro-2H-1,4-benzodiazepine
CID 79910458
3,3-dimethyl-1-prop-2-enyl-4,5-dihydro-2H-1,4-benzodiazepine
CID 79907716
3,3-diethyl-1-(3-fluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine
CID 81114797
3-cyclopropyl-3-methyl-1-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1,4-benzodiazepine
CID 79908572
1-(2-ethylhexyl)-3,3-dimethyl-4,5-dihydro-2H-1,4-benzodiazepine
CID 79910188
3,3-diethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine
CID 79909925
3,3-dimethyl-1-(oxolan-3-ylmethyl)-4,5-dihydro-2H-1,4-benzodiazepine
CID 79909931
3,3-diethyl-1-(4-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine
CID 83148031

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 3,3-dimethyl-1-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1,4-benzodiazepine (CID 115519184) is 3,3-dimethyl-1-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 3,3-dimethyl-1-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 3,3-dimethyl-1-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1,4-benzodiazepine is CC1(C)CN(CCCC(F)(F)F)c2ccccc2CN1.
What is the InChIKey of 3,3-dimethyl-1-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is QGYICUUXDJVNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2/c1-14(2)11-20(9-5-8-15(16,17)18)13-7-4-3-6-12(13)10-19-14/h3-4,6-7,19H,5,8-11H2,1-2H3.
What are the key properties of 3,3-dimethyl-1-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1,4-benzodiazepine?
3,3-dimethyl-1-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 286.34 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 115519184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).