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

C12H11F3N2 — CID 705419

IUPAC5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine
SMILESFC(F)(F)C1=CC(c2ccccc2)=NCCN1
InChIInChI=1S/C12H11F3N2/c13-12(14,15)11-8-10(16-6-7-17-11)9-4-2-1-3-5-9/h1-5,8,17H,6-7H2
InChIKeyMTGUYKMVEUMQQY-UHFFFAOYSA-N
MW240.23 g/mol
LogP2.53
Rot. Bonds1

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

5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine (PubChem CID 705419) has the molecular formula C12H11F3N2 and a molecular weight of 240.23 g/mol. Its IUPAC name is 5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine.

Molecular Properties

Compound Name5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine
PubChem CID705419
Molecular FormulaC12H11F3N2
Molecular Weight240.23 g/mol
Exact Mass240.09
IUPAC Name5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine
SMILESFC(F)(F)C1=CC(c2ccccc2)=NCCN1
InChIInChI=1S/C12H11F3N2/c13-12(14,15)11-8-10(16-6-7-17-11)9-4-2-1-3-5-9/h1-5,8,17H,6-7H2
InChIKeyMTGUYKMVEUMQQY-UHFFFAOYSA-N
XLogP2.53
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine?
The IUPAC name of 5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine (CID 705419) is 5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine.
What is the SMILES notation for 5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine?
The canonical SMILES for 5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine is FC(F)(F)C1=CC(c2ccccc2)=NCCN1.
What is the InChIKey of 5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine?
The InChIKey is MTGUYKMVEUMQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2/c13-12(14,15)11-8-10(16-6-7-17-11)9-4-2-1-3-5-9/h1-5,8,17H,6-7H2.
What are the key properties of 5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine?
5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine has a molecular weight of 240.23 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine is sourced from PubChem (CID 705419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).