5-(4-methylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine

C13H13F3N2 — CID 878159

IUPAC5-(4-methylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine
SMILESCc1ccc(C2=NCCNC(C(F)(F)F)=C2)cc1
InChIInChI=1S/C13H13F3N2/c1-9-2-4-10(5-3-9)11-8-12(13(14,15)16)18-7-6-17-11/h2-5,8,18H,6-7H2,1H3
InChIKeyRFADHNFIEZNHCV-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.83
Rot. Bonds1

About 5-(4-methylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine

5-(4-methylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine (PubChem CID 878159) has the molecular formula C13H13F3N2 and a molecular weight of 254.26 g/mol. Its IUPAC name is 5-(4-methylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine.

Molecular Properties

Compound Name5-(4-methylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine
PubChem CID878159
Molecular FormulaC13H13F3N2
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Name5-(4-methylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine
SMILESCc1ccc(C2=NCCNC(C(F)(F)F)=C2)cc1
InChIInChI=1S/C13H13F3N2/c1-9-2-4-10(5-3-9)11-8-12(13(14,15)16)18-7-6-17-11/h2-5,8,18H,6-7H2,1H3
InChIKeyRFADHNFIEZNHCV-UHFFFAOYSA-N
XLogP2.83
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-(4-methylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine 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 5-(4-methylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine?
The IUPAC name of 5-(4-methylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine (CID 878159) is 5-(4-methylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine.
What is the SMILES notation for 5-(4-methylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine?
The canonical SMILES for 5-(4-methylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine is Cc1ccc(C2=NCCNC(C(F)(F)F)=C2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine?
The InChIKey is RFADHNFIEZNHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2/c1-9-2-4-10(5-3-9)11-8-12(13(14,15)16)18-7-6-17-11/h2-5,8,18H,6-7H2,1H3.
What are the key properties of 5-(4-methylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine?
5-(4-methylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine has a molecular weight of 254.26 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine is sourced from PubChem (CID 878159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).