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

C12H12F2N2 — CID 1241105

IUPAC7-(difluoromethyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine
SMILESFC(F)C1=CC(c2ccccc2)=NCCN1
InChIInChI=1S/C12H12F2N2/c13-12(14)11-8-10(15-6-7-16-11)9-4-2-1-3-5-9/h1-5,8,12,16H,6-7H2
InChIKeyIOCSJKATNXQCHJ-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.23
Rot. Bonds2

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

7-(difluoromethyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine (PubChem CID 1241105) has the molecular formula C12H12F2N2 and a molecular weight of 222.24 g/mol. Its IUPAC name is 7-(difluoromethyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine.

Molecular Properties

Compound Name7-(difluoromethyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine
PubChem CID1241105
Molecular FormulaC12H12F2N2
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name7-(difluoromethyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine
SMILESFC(F)C1=CC(c2ccccc2)=NCCN1
InChIInChI=1S/C12H12F2N2/c13-12(14)11-8-10(15-6-7-16-11)9-4-2-1-3-5-9/h1-5,8,12,16H,6-7H2
InChIKeyIOCSJKATNXQCHJ-UHFFFAOYSA-N
XLogP2.23
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine?
The IUPAC name of 7-(difluoromethyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine (CID 1241105) is 7-(difluoromethyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine.
What is the SMILES notation for 7-(difluoromethyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine?
The canonical SMILES for 7-(difluoromethyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine is FC(F)C1=CC(c2ccccc2)=NCCN1.
What is the InChIKey of 7-(difluoromethyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine?
The InChIKey is IOCSJKATNXQCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2/c13-12(14)11-8-10(15-6-7-16-11)9-4-2-1-3-5-9/h1-5,8,12,16H,6-7H2.
What are the key properties of 7-(difluoromethyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine?
7-(difluoromethyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine has a molecular weight of 222.24 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine is sourced from PubChem (CID 1241105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).