6-bromo-3-fluoro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

C11H10BrFO — CID 22000390

IUPAC6-bromo-3-fluoro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESO=C1c2cc(F)ccc2CCCC1Br
InChIInChI=1S/C11H10BrFO/c12-10-3-1-2-7-4-5-8(13)6-9(7)11(10)14/h4-6,10H,1-3H2
InChIKeyCXBVGDAYGBINMN-UHFFFAOYSA-N
MW257.10 g/mol
LogP3.11
Rot. Bonds

About 6-bromo-3-fluoro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

6-bromo-3-fluoro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (PubChem CID 22000390) has the molecular formula C11H10BrFO and a molecular weight of 257.10 g/mol. Its IUPAC name is 6-bromo-3-fluoro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.

Molecular Properties

Compound Name6-bromo-3-fluoro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
PubChem CID22000390
Molecular FormulaC11H10BrFO
Molecular Weight257.10 g/mol
Exact Mass255.99
IUPAC Name6-bromo-3-fluoro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESO=C1c2cc(F)ccc2CCCC1Br
InChIInChI=1S/C11H10BrFO/c12-10-3-1-2-7-4-5-8(13)6-9(7)11(10)14/h4-6,10H,1-3H2
InChIKeyCXBVGDAYGBINMN-UHFFFAOYSA-N
XLogP3.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.10
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-fluoro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The IUPAC name of 6-bromo-3-fluoro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (CID 22000390) is 6-bromo-3-fluoro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.
What is the SMILES notation for 6-bromo-3-fluoro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The canonical SMILES for 6-bromo-3-fluoro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is O=C1c2cc(F)ccc2CCCC1Br.
What is the InChIKey of 6-bromo-3-fluoro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The InChIKey is CXBVGDAYGBINMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFO/c12-10-3-1-2-7-4-5-8(13)6-9(7)11(10)14/h4-6,10H,1-3H2.
What are the key properties of 6-bromo-3-fluoro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
6-bromo-3-fluoro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one has a molecular weight of 257.10 g/mol, XLogP of 3.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-fluoro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is sourced from PubChem (CID 22000390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).