6,8-dibromo-3-fluoro-4,4-dimethylnaphthalen-1-one

C12H9Br2FO — CID 167433699

IUPAC6,8-dibromo-3-fluoro-4,4-dimethylnaphthalen-1-one
SMILESCC1(C)C(F)=CC(=O)c2c(Br)cc(Br)cc21
InChIInChI=1S/C12H9Br2FO/c1-12(2)7-3-6(13)4-8(14)11(7)9(16)5-10(12)15/h3-5H,1-2H3
InChIKeyMGGMONHRKDVRJS-UHFFFAOYSA-N
MW348.01 g/mol
LogP4.54
Rot. Bonds

About 6,8-dibromo-3-fluoro-4,4-dimethylnaphthalen-1-one

6,8-dibromo-3-fluoro-4,4-dimethylnaphthalen-1-one (PubChem CID 167433699) has the molecular formula C12H9Br2FO and a molecular weight of 348.01 g/mol. Its IUPAC name is 6,8-dibromo-3-fluoro-4,4-dimethylnaphthalen-1-one.

Molecular Properties

Compound Name6,8-dibromo-3-fluoro-4,4-dimethylnaphthalen-1-one
PubChem CID167433699
Molecular FormulaC12H9Br2FO
Molecular Weight348.01 g/mol
Exact Mass345.90
IUPAC Name6,8-dibromo-3-fluoro-4,4-dimethylnaphthalen-1-one
SMILESCC1(C)C(F)=CC(=O)c2c(Br)cc(Br)cc21
InChIInChI=1S/C12H9Br2FO/c1-12(2)7-3-6(13)4-8(14)11(7)9(16)5-10(12)15/h3-5H,1-2H3
InChIKeyMGGMONHRKDVRJS-UHFFFAOYSA-N
XLogP4.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.01
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-3-fluoro-4,4-dimethylnaphthalen-1-one?
The IUPAC name of 6,8-dibromo-3-fluoro-4,4-dimethylnaphthalen-1-one (CID 167433699) is 6,8-dibromo-3-fluoro-4,4-dimethylnaphthalen-1-one.
What is the SMILES notation for 6,8-dibromo-3-fluoro-4,4-dimethylnaphthalen-1-one?
The canonical SMILES for 6,8-dibromo-3-fluoro-4,4-dimethylnaphthalen-1-one is CC1(C)C(F)=CC(=O)c2c(Br)cc(Br)cc21.
What is the InChIKey of 6,8-dibromo-3-fluoro-4,4-dimethylnaphthalen-1-one?
The InChIKey is MGGMONHRKDVRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2FO/c1-12(2)7-3-6(13)4-8(14)11(7)9(16)5-10(12)15/h3-5H,1-2H3.
What are the key properties of 6,8-dibromo-3-fluoro-4,4-dimethylnaphthalen-1-one?
6,8-dibromo-3-fluoro-4,4-dimethylnaphthalen-1-one has a molecular weight of 348.01 g/mol, XLogP of 4.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-3-fluoro-4,4-dimethylnaphthalen-1-one is sourced from PubChem (CID 167433699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).