5-bromo-8-chloro-1-(2-fluorophenyl)-3H-2-benzazepine

C16H10BrClFN — CID 13271762

IUPAC5-bromo-8-chloro-1-(2-fluorophenyl)-3H-2-benzazepine
SMILESFc1ccccc1C1=NCC=C(Br)c2ccc(Cl)cc21
InChIInChI=1S/C16H10BrClFN/c17-14-7-8-20-16(12-3-1-2-4-15(12)19)13-9-10(18)5-6-11(13)14/h1-7,9H,8H2
InChIKeyKGMLTNDPHJXSJZ-UHFFFAOYSA-N
MW350.62 g/mol
LogP5.07
Rot. Bonds1

About 5-bromo-8-chloro-1-(2-fluorophenyl)-3H-2-benzazepine

5-bromo-8-chloro-1-(2-fluorophenyl)-3H-2-benzazepine (PubChem CID 13271762) has the molecular formula C16H10BrClFN and a molecular weight of 350.62 g/mol. Its IUPAC name is 5-bromo-8-chloro-1-(2-fluorophenyl)-3H-2-benzazepine.

Molecular Properties

Compound Name5-bromo-8-chloro-1-(2-fluorophenyl)-3H-2-benzazepine
PubChem CID13271762
Molecular FormulaC16H10BrClFN
Molecular Weight350.62 g/mol
Exact Mass348.97
IUPAC Name5-bromo-8-chloro-1-(2-fluorophenyl)-3H-2-benzazepine
SMILESFc1ccccc1C1=NCC=C(Br)c2ccc(Cl)cc21
InChIInChI=1S/C16H10BrClFN/c17-14-7-8-20-16(12-3-1-2-4-15(12)19)13-9-10(18)5-6-11(13)14/h1-7,9H,8H2
InChIKeyKGMLTNDPHJXSJZ-UHFFFAOYSA-N
XLogP5.07
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.62
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-chloro-1-(2-fluorophenyl)-3H-2-benzazepine?
The IUPAC name of 5-bromo-8-chloro-1-(2-fluorophenyl)-3H-2-benzazepine (CID 13271762) is 5-bromo-8-chloro-1-(2-fluorophenyl)-3H-2-benzazepine.
What is the SMILES notation for 5-bromo-8-chloro-1-(2-fluorophenyl)-3H-2-benzazepine?
The canonical SMILES for 5-bromo-8-chloro-1-(2-fluorophenyl)-3H-2-benzazepine is Fc1ccccc1C1=NCC=C(Br)c2ccc(Cl)cc21.
What is the InChIKey of 5-bromo-8-chloro-1-(2-fluorophenyl)-3H-2-benzazepine?
The InChIKey is KGMLTNDPHJXSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClFN/c17-14-7-8-20-16(12-3-1-2-4-15(12)19)13-9-10(18)5-6-11(13)14/h1-7,9H,8H2.
What are the key properties of 5-bromo-8-chloro-1-(2-fluorophenyl)-3H-2-benzazepine?
5-bromo-8-chloro-1-(2-fluorophenyl)-3H-2-benzazepine has a molecular weight of 350.62 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-chloro-1-(2-fluorophenyl)-3H-2-benzazepine is sourced from PubChem (CID 13271762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).