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

C13H12F4N2 — CID 623248

IUPAC5-phenyl-7-(1,1,2,2-tetrafluoroethyl)-2,3-dihydro-1H-1,4-diazepine
SMILESFC(F)C(F)(F)C1=CC(c2ccccc2)=NCCN1
InChIInChI=1S/C13H12F4N2/c14-12(15)13(16,17)11-8-10(18-6-7-19-11)9-4-2-1-3-5-9/h1-5,8,12,19H,6-7H2
InChIKeyVGZBFFWHTDUILW-UHFFFAOYSA-N
MW272.25 g/mol
LogP2.86
Rot. Bonds3

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

5-phenyl-7-(1,1,2,2-tetrafluoroethyl)-2,3-dihydro-1H-1,4-diazepine (PubChem CID 623248) has the molecular formula C13H12F4N2 and a molecular weight of 272.25 g/mol. Its IUPAC name is 5-phenyl-7-(1,1,2,2-tetrafluoroethyl)-2,3-dihydro-1H-1,4-diazepine.

Molecular Properties

Compound Name5-phenyl-7-(1,1,2,2-tetrafluoroethyl)-2,3-dihydro-1H-1,4-diazepine
PubChem CID623248
Molecular FormulaC13H12F4N2
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Name5-phenyl-7-(1,1,2,2-tetrafluoroethyl)-2,3-dihydro-1H-1,4-diazepine
SMILESFC(F)C(F)(F)C1=CC(c2ccccc2)=NCCN1
InChIInChI=1S/C13H12F4N2/c14-12(15)13(16,17)11-8-10(18-6-7-19-11)9-4-2-1-3-5-9/h1-5,8,12,19H,6-7H2
InChIKeyVGZBFFWHTDUILW-UHFFFAOYSA-N
XLogP2.86
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-7-(1,1,2,2-tetrafluoroethyl)-2,3-dihydro-1H-1,4-diazepine?
The IUPAC name of 5-phenyl-7-(1,1,2,2-tetrafluoroethyl)-2,3-dihydro-1H-1,4-diazepine (CID 623248) is 5-phenyl-7-(1,1,2,2-tetrafluoroethyl)-2,3-dihydro-1H-1,4-diazepine.
What is the SMILES notation for 5-phenyl-7-(1,1,2,2-tetrafluoroethyl)-2,3-dihydro-1H-1,4-diazepine?
The canonical SMILES for 5-phenyl-7-(1,1,2,2-tetrafluoroethyl)-2,3-dihydro-1H-1,4-diazepine is FC(F)C(F)(F)C1=CC(c2ccccc2)=NCCN1.
What is the InChIKey of 5-phenyl-7-(1,1,2,2-tetrafluoroethyl)-2,3-dihydro-1H-1,4-diazepine?
The InChIKey is VGZBFFWHTDUILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4N2/c14-12(15)13(16,17)11-8-10(18-6-7-19-11)9-4-2-1-3-5-9/h1-5,8,12,19H,6-7H2.
What are the key properties of 5-phenyl-7-(1,1,2,2-tetrafluoroethyl)-2,3-dihydro-1H-1,4-diazepine?
5-phenyl-7-(1,1,2,2-tetrafluoroethyl)-2,3-dihydro-1H-1,4-diazepine has a molecular weight of 272.25 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-7-(1,1,2,2-tetrafluoroethyl)-2,3-dihydro-1H-1,4-diazepine is sourced from PubChem (CID 623248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).