2-(4-bromophenyl)-4-(trifluoromethyl)-3H-1,5-benzodiazepine

C16H10BrF3N2 — CID 11810693

IUPAC2-(4-bromophenyl)-4-(trifluoromethyl)-3H-1,5-benzodiazepine
SMILESFC(F)(F)C1=Nc2ccccc2N=C(c2ccc(Br)cc2)C1
InChIInChI=1S/C16H10BrF3N2/c17-11-7-5-10(6-8-11)14-9-15(16(18,19)20)22-13-4-2-1-3-12(13)21-14/h1-8H,9H2
InChIKeyDADUCMVHYTWSGW-UHFFFAOYSA-N
MW367.17 g/mol
LogP5.61
Rot. Bonds1

About 2-(4-bromophenyl)-4-(trifluoromethyl)-3H-1,5-benzodiazepine

2-(4-bromophenyl)-4-(trifluoromethyl)-3H-1,5-benzodiazepine (PubChem CID 11810693) has the molecular formula C16H10BrF3N2 and a molecular weight of 367.17 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-(trifluoromethyl)-3H-1,5-benzodiazepine.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-(trifluoromethyl)-3H-1,5-benzodiazepine
PubChem CID11810693
Molecular FormulaC16H10BrF3N2
Molecular Weight367.17 g/mol
Exact Mass366.00
IUPAC Name2-(4-bromophenyl)-4-(trifluoromethyl)-3H-1,5-benzodiazepine
SMILESFC(F)(F)C1=Nc2ccccc2N=C(c2ccc(Br)cc2)C1
InChIInChI=1S/C16H10BrF3N2/c17-11-7-5-10(6-8-11)14-9-15(16(18,19)20)22-13-4-2-1-3-12(13)21-14/h1-8H,9H2
InChIKeyDADUCMVHYTWSGW-UHFFFAOYSA-N
XLogP5.61
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.17
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-(trifluoromethyl)-3H-1,5-benzodiazepine?
The IUPAC name of 2-(4-bromophenyl)-4-(trifluoromethyl)-3H-1,5-benzodiazepine (CID 11810693) is 2-(4-bromophenyl)-4-(trifluoromethyl)-3H-1,5-benzodiazepine.
What is the SMILES notation for 2-(4-bromophenyl)-4-(trifluoromethyl)-3H-1,5-benzodiazepine?
The canonical SMILES for 2-(4-bromophenyl)-4-(trifluoromethyl)-3H-1,5-benzodiazepine is FC(F)(F)C1=Nc2ccccc2N=C(c2ccc(Br)cc2)C1.
What is the InChIKey of 2-(4-bromophenyl)-4-(trifluoromethyl)-3H-1,5-benzodiazepine?
The InChIKey is DADUCMVHYTWSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF3N2/c17-11-7-5-10(6-8-11)14-9-15(16(18,19)20)22-13-4-2-1-3-12(13)21-14/h1-8H,9H2.
What are the key properties of 2-(4-bromophenyl)-4-(trifluoromethyl)-3H-1,5-benzodiazepine?
2-(4-bromophenyl)-4-(trifluoromethyl)-3H-1,5-benzodiazepine has a molecular weight of 367.17 g/mol, XLogP of 5.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-(trifluoromethyl)-3H-1,5-benzodiazepine is sourced from PubChem (CID 11810693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).