6-bromo-4,5-difluoro-4H-azepine

C6H4BrF2N — CID 138645425

IUPAC6-bromo-4,5-difluoro-4H-azepine
SMILESFC1=C(Br)C=NC=CC1F
InChIInChI=1S/C6H4BrF2N/c7-4-3-10-2-1-5(8)6(4)9/h1-3,5H
InChIKeyYYMFLDMOVUPDGA-UHFFFAOYSA-N
MW208.01 g/mol
LogP2.50
Rot. Bonds

About 6-bromo-4,5-difluoro-4H-azepine

6-bromo-4,5-difluoro-4H-azepine (PubChem CID 138645425) has the molecular formula C6H4BrF2N and a molecular weight of 208.01 g/mol. Its IUPAC name is 6-bromo-4,5-difluoro-4H-azepine.

Molecular Properties

Compound Name6-bromo-4,5-difluoro-4H-azepine
PubChem CID138645425
Molecular FormulaC6H4BrF2N
Molecular Weight208.01 g/mol
Exact Mass206.95
IUPAC Name6-bromo-4,5-difluoro-4H-azepine
SMILESFC1=C(Br)C=NC=CC1F
InChIInChI=1S/C6H4BrF2N/c7-4-3-10-2-1-5(8)6(4)9/h1-3,5H
InChIKeyYYMFLDMOVUPDGA-UHFFFAOYSA-N
XLogP2.50
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.01
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4,5-difluoro-4H-azepine?
The IUPAC name of 6-bromo-4,5-difluoro-4H-azepine (CID 138645425) is 6-bromo-4,5-difluoro-4H-azepine.
What is the SMILES notation for 6-bromo-4,5-difluoro-4H-azepine?
The canonical SMILES for 6-bromo-4,5-difluoro-4H-azepine is FC1=C(Br)C=NC=CC1F.
What is the InChIKey of 6-bromo-4,5-difluoro-4H-azepine?
The InChIKey is YYMFLDMOVUPDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrF2N/c7-4-3-10-2-1-5(8)6(4)9/h1-3,5H.
What are the key properties of 6-bromo-4,5-difluoro-4H-azepine?
6-bromo-4,5-difluoro-4H-azepine has a molecular weight of 208.01 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4,5-difluoro-4H-azepine is sourced from PubChem (CID 138645425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).