6-bromo-7-fluoro-2,2-dimethyl-3H-chromen-4-one

C11H10BrFO2 — CID 115410613

IUPAC6-bromo-7-fluoro-2,2-dimethyl-3H-chromen-4-one
SMILESCC1(C)CC(=O)c2cc(Br)c(F)cc2O1
InChIInChI=1S/C11H10BrFO2/c1-11(2)5-9(14)6-3-7(12)8(13)4-10(6)15-11/h3-4H,5H2,1-2H3
InChIKeyNIBFWPFCJKGWFB-UHFFFAOYSA-N
MW273.10 g/mol
LogP3.33
Rot. Bonds

About 6-bromo-7-fluoro-2,2-dimethyl-3H-chromen-4-one

6-bromo-7-fluoro-2,2-dimethyl-3H-chromen-4-one (PubChem CID 115410613) has the molecular formula C11H10BrFO2 and a molecular weight of 273.10 g/mol. Its IUPAC name is 6-bromo-7-fluoro-2,2-dimethyl-3H-chromen-4-one.

Molecular Properties

Compound Name6-bromo-7-fluoro-2,2-dimethyl-3H-chromen-4-one
PubChem CID115410613
Molecular FormulaC11H10BrFO2
Molecular Weight273.10 g/mol
Exact Mass271.98
IUPAC Name6-bromo-7-fluoro-2,2-dimethyl-3H-chromen-4-one
SMILESCC1(C)CC(=O)c2cc(Br)c(F)cc2O1
InChIInChI=1S/C11H10BrFO2/c1-11(2)5-9(14)6-3-7(12)8(13)4-10(6)15-11/h3-4H,5H2,1-2H3
InChIKeyNIBFWPFCJKGWFB-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.10
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-fluoro-2,2-dimethyl-3H-chromen-4-one?
The IUPAC name of 6-bromo-7-fluoro-2,2-dimethyl-3H-chromen-4-one (CID 115410613) is 6-bromo-7-fluoro-2,2-dimethyl-3H-chromen-4-one.
What is the SMILES notation for 6-bromo-7-fluoro-2,2-dimethyl-3H-chromen-4-one?
The canonical SMILES for 6-bromo-7-fluoro-2,2-dimethyl-3H-chromen-4-one is CC1(C)CC(=O)c2cc(Br)c(F)cc2O1.
What is the InChIKey of 6-bromo-7-fluoro-2,2-dimethyl-3H-chromen-4-one?
The InChIKey is NIBFWPFCJKGWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFO2/c1-11(2)5-9(14)6-3-7(12)8(13)4-10(6)15-11/h3-4H,5H2,1-2H3.
What are the key properties of 6-bromo-7-fluoro-2,2-dimethyl-3H-chromen-4-one?
6-bromo-7-fluoro-2,2-dimethyl-3H-chromen-4-one has a molecular weight of 273.10 g/mol, XLogP of 3.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-fluoro-2,2-dimethyl-3H-chromen-4-one is sourced from PubChem (CID 115410613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).