2-(4-fluorophenyl)-7-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,3,4-benzotriazepine

C22H15F4N3 — CID 135477478

IUPAC2-(4-fluorophenyl)-7-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,3,4-benzotriazepine
SMILESCc1ccc2c(c1)C(c1cccc(C(F)(F)F)c1)=NNC(c1ccc(F)cc1)=N2
InChIInChI=1S/C22H15F4N3/c1-13-5-10-19-18(11-13)20(15-3-2-4-16(12-15)22(24,25)26)28-29-21(27-19)14-6-8-17(23)9-7-14/h2-12H,1H3,(H,27,29)
InChIKeyHDWAPXOSKZAODH-UHFFFAOYSA-N
MW397.38 g/mol
LogP5.59
Rot. Bonds2

About 2-(4-fluorophenyl)-7-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,3,4-benzotriazepine

2-(4-fluorophenyl)-7-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,3,4-benzotriazepine (PubChem CID 135477478) has the molecular formula C22H15F4N3 and a molecular weight of 397.38 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-7-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-7-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,3,4-benzotriazepine
PubChem CID135477478
Molecular FormulaC22H15F4N3
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name2-(4-fluorophenyl)-7-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,3,4-benzotriazepine
SMILESCc1ccc2c(c1)C(c1cccc(C(F)(F)F)c1)=NNC(c1ccc(F)cc1)=N2
InChIInChI=1S/C22H15F4N3/c1-13-5-10-19-18(11-13)20(15-3-2-4-16(12-15)22(24,25)26)28-29-21(27-19)14-6-8-17(23)9-7-14/h2-12H,1H3,(H,27,29)
InChIKeyHDWAPXOSKZAODH-UHFFFAOYSA-N
XLogP5.59
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.38
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-fluorophenyl)-7-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,3,4-benzotriazepine 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 2-(4-fluorophenyl)-7-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,3,4-benzotriazepine?
The IUPAC name of 2-(4-fluorophenyl)-7-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,3,4-benzotriazepine (CID 135477478) is 2-(4-fluorophenyl)-7-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 2-(4-fluorophenyl)-7-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,3,4-benzotriazepine?
The canonical SMILES for 2-(4-fluorophenyl)-7-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,3,4-benzotriazepine is Cc1ccc2c(c1)C(c1cccc(C(F)(F)F)c1)=NNC(c1ccc(F)cc1)=N2.
What is the InChIKey of 2-(4-fluorophenyl)-7-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,3,4-benzotriazepine?
The InChIKey is HDWAPXOSKZAODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N3/c1-13-5-10-19-18(11-13)20(15-3-2-4-16(12-15)22(24,25)26)28-29-21(27-19)14-6-8-17(23)9-7-14/h2-12H,1H3,(H,27,29).
What are the key properties of 2-(4-fluorophenyl)-7-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,3,4-benzotriazepine?
2-(4-fluorophenyl)-7-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,3,4-benzotriazepine has a molecular weight of 397.38 g/mol, XLogP of 5.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-7-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135477478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).