2-phenyl-4-(1,1,2,2-tetrafluoroethyl)-3H-1,5-benzodiazepine

C17H12F4N2 — CID 690695

IUPAC2-phenyl-4-(1,1,2,2-tetrafluoroethyl)-3H-1,5-benzodiazepine
SMILESFC(F)C(F)(F)C1=Nc2ccccc2N=C(c2ccccc2)C1
InChIInChI=1S/C17H12F4N2/c18-16(19)17(20,21)15-10-14(11-6-2-1-3-7-11)22-12-8-4-5-9-13(12)23-15/h1-9,16H,10H2
InChIKeyOTZUIYHOMVYFBD-UHFFFAOYSA-N
MW320.29 g/mol
LogP5.18
Rot. Bonds3

About 2-phenyl-4-(1,1,2,2-tetrafluoroethyl)-3H-1,5-benzodiazepine

2-phenyl-4-(1,1,2,2-tetrafluoroethyl)-3H-1,5-benzodiazepine (PubChem CID 690695) has the molecular formula C17H12F4N2 and a molecular weight of 320.29 g/mol. Its IUPAC name is 2-phenyl-4-(1,1,2,2-tetrafluoroethyl)-3H-1,5-benzodiazepine.

Molecular Properties

Compound Name2-phenyl-4-(1,1,2,2-tetrafluoroethyl)-3H-1,5-benzodiazepine
PubChem CID690695
Molecular FormulaC17H12F4N2
Molecular Weight320.29 g/mol
Exact Mass320.09
IUPAC Name2-phenyl-4-(1,1,2,2-tetrafluoroethyl)-3H-1,5-benzodiazepine
SMILESFC(F)C(F)(F)C1=Nc2ccccc2N=C(c2ccccc2)C1
InChIInChI=1S/C17H12F4N2/c18-16(19)17(20,21)15-10-14(11-6-2-1-3-7-11)22-12-8-4-5-9-13(12)23-15/h1-9,16H,10H2
InChIKeyOTZUIYHOMVYFBD-UHFFFAOYSA-N
XLogP5.18
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.29
LogP ≤ 55.18
H-Bond Donors ≤ 50
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 2-phenyl-4-(1,1,2,2-tetrafluoroethyl)-3H-1,5-benzodiazepine?
The IUPAC name of 2-phenyl-4-(1,1,2,2-tetrafluoroethyl)-3H-1,5-benzodiazepine (CID 690695) is 2-phenyl-4-(1,1,2,2-tetrafluoroethyl)-3H-1,5-benzodiazepine.
What is the SMILES notation for 2-phenyl-4-(1,1,2,2-tetrafluoroethyl)-3H-1,5-benzodiazepine?
The canonical SMILES for 2-phenyl-4-(1,1,2,2-tetrafluoroethyl)-3H-1,5-benzodiazepine is FC(F)C(F)(F)C1=Nc2ccccc2N=C(c2ccccc2)C1.
What is the InChIKey of 2-phenyl-4-(1,1,2,2-tetrafluoroethyl)-3H-1,5-benzodiazepine?
The InChIKey is OTZUIYHOMVYFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2/c18-16(19)17(20,21)15-10-14(11-6-2-1-3-7-11)22-12-8-4-5-9-13(12)23-15/h1-9,16H,10H2.
What are the key properties of 2-phenyl-4-(1,1,2,2-tetrafluoroethyl)-3H-1,5-benzodiazepine?
2-phenyl-4-(1,1,2,2-tetrafluoroethyl)-3H-1,5-benzodiazepine has a molecular weight of 320.29 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(1,1,2,2-tetrafluoroethyl)-3H-1,5-benzodiazepine is sourced from PubChem (CID 690695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).