2,3,7-trimethyl-5-(2-methylphenyl)-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodiazepine

C21H23F3N2 — CID 20701565

IUPAC2,3,7-trimethyl-5-(2-methylphenyl)-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodiazepine
SMILESCc1ccc2c(c1)C(c1ccccc1C)=NC(C)C(C)N2CC(F)(F)F
InChIInChI=1S/C21H23F3N2/c1-13-9-10-19-18(11-13)20(17-8-6-5-7-14(17)2)25-15(3)16(4)26(19)12-21(22,23)24/h5-11,15-16H,12H2,1-4H3
InChIKeyGXZVHQMBWALORP-UHFFFAOYSA-N
MW360.42 g/mol
LogP5.30
Rot. Bonds2

About 2,3,7-trimethyl-5-(2-methylphenyl)-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodiazepine

2,3,7-trimethyl-5-(2-methylphenyl)-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodiazepine (PubChem CID 20701565) has the molecular formula C21H23F3N2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2,3,7-trimethyl-5-(2-methylphenyl)-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodiazepine.

Molecular Properties

Compound Name2,3,7-trimethyl-5-(2-methylphenyl)-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodiazepine
PubChem CID20701565
Molecular FormulaC21H23F3N2
Molecular Weight360.42 g/mol
Exact Mass360.18
IUPAC Name2,3,7-trimethyl-5-(2-methylphenyl)-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodiazepine
SMILESCc1ccc2c(c1)C(c1ccccc1C)=NC(C)C(C)N2CC(F)(F)F
InChIInChI=1S/C21H23F3N2/c1-13-9-10-19-18(11-13)20(17-8-6-5-7-14(17)2)25-15(3)16(4)26(19)12-21(22,23)24/h5-11,15-16H,12H2,1-4H3
InChIKeyGXZVHQMBWALORP-UHFFFAOYSA-N
XLogP5.30
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.42
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,7-trimethyl-5-(2-methylphenyl)-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodiazepine?
The IUPAC name of 2,3,7-trimethyl-5-(2-methylphenyl)-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodiazepine (CID 20701565) is 2,3,7-trimethyl-5-(2-methylphenyl)-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodiazepine.
What is the SMILES notation for 2,3,7-trimethyl-5-(2-methylphenyl)-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodiazepine?
The canonical SMILES for 2,3,7-trimethyl-5-(2-methylphenyl)-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodiazepine is Cc1ccc2c(c1)C(c1ccccc1C)=NC(C)C(C)N2CC(F)(F)F.
What is the InChIKey of 2,3,7-trimethyl-5-(2-methylphenyl)-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodiazepine?
The InChIKey is GXZVHQMBWALORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2/c1-13-9-10-19-18(11-13)20(17-8-6-5-7-14(17)2)25-15(3)16(4)26(19)12-21(22,23)24/h5-11,15-16H,12H2,1-4H3.
What are the key properties of 2,3,7-trimethyl-5-(2-methylphenyl)-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodiazepine?
2,3,7-trimethyl-5-(2-methylphenyl)-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodiazepine has a molecular weight of 360.42 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7-trimethyl-5-(2-methylphenyl)-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodiazepine is sourced from PubChem (CID 20701565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).