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

C13H10F6N2 — CID 102003471

IUPAC7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,4-diazepine
SMILESFC(F)(F)C1=CC(c2ccc(C(F)(F)F)cc2)=NCCN1
InChIInChI=1S/C13H10F6N2/c14-12(15,16)9-3-1-8(2-4-9)10-7-11(13(17,18)19)21-6-5-20-10/h1-4,7,21H,5-6H2
InChIKeyPGDXYABGHKLFHF-UHFFFAOYSA-N
MW308.23 g/mol
LogP3.54
Rot. Bonds1

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

7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,4-diazepine (PubChem CID 102003471) has the molecular formula C13H10F6N2 and a molecular weight of 308.23 g/mol. Its IUPAC name is 7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,4-diazepine.

Molecular Properties

Compound Name7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,4-diazepine
PubChem CID102003471
Molecular FormulaC13H10F6N2
Molecular Weight308.23 g/mol
Exact Mass308.07
IUPAC Name7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,4-diazepine
SMILESFC(F)(F)C1=CC(c2ccc(C(F)(F)F)cc2)=NCCN1
InChIInChI=1S/C13H10F6N2/c14-12(15,16)9-3-1-8(2-4-9)10-7-11(13(17,18)19)21-6-5-20-10/h1-4,7,21H,5-6H2
InChIKeyPGDXYABGHKLFHF-UHFFFAOYSA-N
XLogP3.54
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.23
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,4-diazepine?
The IUPAC name of 7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,4-diazepine (CID 102003471) is 7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,4-diazepine.
What is the SMILES notation for 7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,4-diazepine?
The canonical SMILES for 7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,4-diazepine is FC(F)(F)C1=CC(c2ccc(C(F)(F)F)cc2)=NCCN1.
What is the InChIKey of 7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,4-diazepine?
The InChIKey is PGDXYABGHKLFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F6N2/c14-12(15,16)9-3-1-8(2-4-9)10-7-11(13(17,18)19)21-6-5-20-10/h1-4,7,21H,5-6H2.
What are the key properties of 7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,4-diazepine?
7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,4-diazepine has a molecular weight of 308.23 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,4-diazepine is sourced from PubChem (CID 102003471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).