3-cyclopropyl-3-methyl-1-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1,4-benzodiazepine

C15H19F3N2 — CID 79908572

IUPAC3-cyclopropyl-3-methyl-1-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCC1(C2CC2)CN(CC(F)(F)F)c2ccccc2CN1
InChIInChI=1S/C15H19F3N2/c1-14(12-6-7-12)9-20(10-15(16,17)18)13-5-3-2-4-11(13)8-19-14/h2-5,12,19H,6-10H2,1H3
InChIKeyJKOBFDAKEFCUPA-UHFFFAOYSA-N
MW284.32 g/mol
LogP3.33
Rot. Bonds2

About 3-cyclopropyl-3-methyl-1-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1,4-benzodiazepine

3-cyclopropyl-3-methyl-1-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 79908572) has the molecular formula C15H19F3N2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-cyclopropyl-3-methyl-1-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name3-cyclopropyl-3-methyl-1-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1,4-benzodiazepine
PubChem CID79908572
Molecular FormulaC15H19F3N2
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name3-cyclopropyl-3-methyl-1-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCC1(C2CC2)CN(CC(F)(F)F)c2ccccc2CN1
InChIInChI=1S/C15H19F3N2/c1-14(12-6-7-12)9-20(10-15(16,17)18)13-5-3-2-4-11(13)8-19-14/h2-5,12,19H,6-10H2,1H3
InChIKeyJKOBFDAKEFCUPA-UHFFFAOYSA-N
XLogP3.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-methyl-1-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 3-cyclopropyl-3-methyl-1-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1,4-benzodiazepine (CID 79908572) is 3-cyclopropyl-3-methyl-1-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 3-cyclopropyl-3-methyl-1-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 3-cyclopropyl-3-methyl-1-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1,4-benzodiazepine is CC1(C2CC2)CN(CC(F)(F)F)c2ccccc2CN1.
What is the InChIKey of 3-cyclopropyl-3-methyl-1-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is JKOBFDAKEFCUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2/c1-14(12-6-7-12)9-20(10-15(16,17)18)13-5-3-2-4-11(13)8-19-14/h2-5,12,19H,6-10H2,1H3.
What are the key properties of 3-cyclopropyl-3-methyl-1-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1,4-benzodiazepine?
3-cyclopropyl-3-methyl-1-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 284.32 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-methyl-1-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 79908572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).