6,6-dibromo-5-fluoro-2,3,4,5-tetrahydronaphthalen-1-one

C10H9Br2FO — CID 172812445

IUPAC6,6-dibromo-5-fluoro-2,3,4,5-tetrahydronaphthalen-1-one
SMILESO=C1CCCC2=C1C=CC(Br)(Br)C2F
InChIInChI=1S/C10H9Br2FO/c11-10(12)5-4-6-7(9(10)13)2-1-3-8(6)14/h4-5,9H,1-3H2
InChIKeySJDOJHUDVFJQPG-UHFFFAOYSA-N
MW323.99 g/mol
LogP3.43
Rot. Bonds

About 6,6-dibromo-5-fluoro-2,3,4,5-tetrahydronaphthalen-1-one

6,6-dibromo-5-fluoro-2,3,4,5-tetrahydronaphthalen-1-one (PubChem CID 172812445) has the molecular formula C10H9Br2FO and a molecular weight of 323.99 g/mol. Its IUPAC name is 6,6-dibromo-5-fluoro-2,3,4,5-tetrahydronaphthalen-1-one.

Molecular Properties

Compound Name6,6-dibromo-5-fluoro-2,3,4,5-tetrahydronaphthalen-1-one
PubChem CID172812445
Molecular FormulaC10H9Br2FO
Molecular Weight323.99 g/mol
Exact Mass321.90
IUPAC Name6,6-dibromo-5-fluoro-2,3,4,5-tetrahydronaphthalen-1-one
SMILESO=C1CCCC2=C1C=CC(Br)(Br)C2F
InChIInChI=1S/C10H9Br2FO/c11-10(12)5-4-6-7(9(10)13)2-1-3-8(6)14/h4-5,9H,1-3H2
InChIKeySJDOJHUDVFJQPG-UHFFFAOYSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.99
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6,6-dibromo-5-fluoro-2,3,4,5-tetrahydronaphthalen-1-one?
The IUPAC name of 6,6-dibromo-5-fluoro-2,3,4,5-tetrahydronaphthalen-1-one (CID 172812445) is 6,6-dibromo-5-fluoro-2,3,4,5-tetrahydronaphthalen-1-one.
What is the SMILES notation for 6,6-dibromo-5-fluoro-2,3,4,5-tetrahydronaphthalen-1-one?
The canonical SMILES for 6,6-dibromo-5-fluoro-2,3,4,5-tetrahydronaphthalen-1-one is O=C1CCCC2=C1C=CC(Br)(Br)C2F.
What is the InChIKey of 6,6-dibromo-5-fluoro-2,3,4,5-tetrahydronaphthalen-1-one?
The InChIKey is SJDOJHUDVFJQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2FO/c11-10(12)5-4-6-7(9(10)13)2-1-3-8(6)14/h4-5,9H,1-3H2.
What are the key properties of 6,6-dibromo-5-fluoro-2,3,4,5-tetrahydronaphthalen-1-one?
6,6-dibromo-5-fluoro-2,3,4,5-tetrahydronaphthalen-1-one has a molecular weight of 323.99 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dibromo-5-fluoro-2,3,4,5-tetrahydronaphthalen-1-one is sourced from PubChem (CID 172812445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).