1,3-dimethyl-6-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzodiazepine

C12H15F3N2 — CID 115098429

IUPAC1,3-dimethyl-6-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzodiazepine
SMILESCC1CNc2c(cccc2C(F)(F)F)N(C)C1
InChIInChI=1S/C12H15F3N2/c1-8-6-16-11-9(12(13,14)15)4-3-5-10(11)17(2)7-8/h3-5,8,16H,6-7H2,1-2H3
InChIKeyUHLLGSZQAMSTMD-UHFFFAOYSA-N
MW244.26 g/mol
LogP3.20
Rot. Bonds

About 1,3-dimethyl-6-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzodiazepine

1,3-dimethyl-6-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzodiazepine (PubChem CID 115098429) has the molecular formula C12H15F3N2 and a molecular weight of 244.26 g/mol. Its IUPAC name is 1,3-dimethyl-6-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name1,3-dimethyl-6-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzodiazepine
PubChem CID115098429
Molecular FormulaC12H15F3N2
Molecular Weight244.26 g/mol
Exact Mass244.12
IUPAC Name1,3-dimethyl-6-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzodiazepine
SMILESCC1CNc2c(cccc2C(F)(F)F)N(C)C1
InChIInChI=1S/C12H15F3N2/c1-8-6-16-11-9(12(13,14)15)4-3-5-10(11)17(2)7-8/h3-5,8,16H,6-7H2,1-2H3
InChIKeyUHLLGSZQAMSTMD-UHFFFAOYSA-N
XLogP3.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 1,3-dimethyl-6-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzodiazepine (CID 115098429) is 1,3-dimethyl-6-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 1,3-dimethyl-6-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 1,3-dimethyl-6-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzodiazepine is CC1CNc2c(cccc2C(F)(F)F)N(C)C1.
What is the InChIKey of 1,3-dimethyl-6-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzodiazepine?
The InChIKey is UHLLGSZQAMSTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2/c1-8-6-16-11-9(12(13,14)15)4-3-5-10(11)17(2)7-8/h3-5,8,16H,6-7H2,1-2H3.
What are the key properties of 1,3-dimethyl-6-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzodiazepine?
1,3-dimethyl-6-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzodiazepine has a molecular weight of 244.26 g/mol, XLogP of 3.20, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 115098429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).