8-bromo-6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepine

C10H11BrFN — CID 177120441

IUPAC8-bromo-6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESFc1cc(Br)cc2c1CCNCC2
InChIInChI=1S/C10H11BrFN/c11-8-5-7-1-3-13-4-2-9(7)10(12)6-8/h5-6,13H,1-4H2
InChIKeyDQSIBDCAJBTSKT-UHFFFAOYSA-N
MW244.11 g/mol
LogP2.28
Rot. Bonds

About 8-bromo-6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepine

8-bromo-6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 177120441) has the molecular formula C10H11BrFN and a molecular weight of 244.11 g/mol. Its IUPAC name is 8-bromo-6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name8-bromo-6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID177120441
Molecular FormulaC10H11BrFN
Molecular Weight244.11 g/mol
Exact Mass243.01
IUPAC Name8-bromo-6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESFc1cc(Br)cc2c1CCNCC2
InChIInChI=1S/C10H11BrFN/c11-8-5-7-1-3-13-4-2-9(7)10(12)6-8/h5-6,13H,1-4H2
InChIKeyDQSIBDCAJBTSKT-UHFFFAOYSA-N
XLogP2.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.11
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 8-bromo-6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 177120441) is 8-bromo-6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 8-bromo-6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 8-bromo-6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepine is Fc1cc(Br)cc2c1CCNCC2.
What is the InChIKey of 8-bromo-6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is DQSIBDCAJBTSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFN/c11-8-5-7-1-3-13-4-2-9(7)10(12)6-8/h5-6,13H,1-4H2.
What are the key properties of 8-bromo-6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepine?
8-bromo-6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 244.11 g/mol, XLogP of 2.28, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 177120441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).