1-cyclopropyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzodiazepine

C13H15F3N2 — CID 115502363

IUPAC1-cyclopropyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzodiazepine
SMILESFC(F)(F)c1ccc2c(c1)NCCCN2C1CC1
InChIInChI=1S/C13H15F3N2/c14-13(15,16)9-2-5-12-11(8-9)17-6-1-7-18(12)10-3-4-10/h2,5,8,10,17H,1,3-4,6-7H2
InChIKeyULSMYTHRNQFISR-UHFFFAOYSA-N
MW256.27 g/mol
LogP3.49
Rot. Bonds1

About 1-cyclopropyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzodiazepine

1-cyclopropyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzodiazepine (PubChem CID 115502363) has the molecular formula C13H15F3N2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 1-cyclopropyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name1-cyclopropyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzodiazepine
PubChem CID115502363
Molecular FormulaC13H15F3N2
Molecular Weight256.27 g/mol
Exact Mass256.12
IUPAC Name1-cyclopropyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzodiazepine
SMILESFC(F)(F)c1ccc2c(c1)NCCCN2C1CC1
InChIInChI=1S/C13H15F3N2/c14-13(15,16)9-2-5-12-11(8-9)17-6-1-7-18(12)10-3-4-10/h2,5,8,10,17H,1,3-4,6-7H2
InChIKeyULSMYTHRNQFISR-UHFFFAOYSA-N
XLogP3.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-cyclopropyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzodiazepine 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 1-cyclopropyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 1-cyclopropyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzodiazepine (CID 115502363) is 1-cyclopropyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 1-cyclopropyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 1-cyclopropyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzodiazepine is FC(F)(F)c1ccc2c(c1)NCCCN2C1CC1.
What is the InChIKey of 1-cyclopropyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzodiazepine?
The InChIKey is ULSMYTHRNQFISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2/c14-13(15,16)9-2-5-12-11(8-9)17-6-1-7-18(12)10-3-4-10/h2,5,8,10,17H,1,3-4,6-7H2.
What are the key properties of 1-cyclopropyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzodiazepine?
1-cyclopropyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzodiazepine has a molecular weight of 256.27 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 115502363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).