3-(4-bromo-2-fluorophenyl)-2,2-dimethylcyclobutan-1-one

C12H12BrFO — CID 82972772

IUPAC3-(4-bromo-2-fluorophenyl)-2,2-dimethylcyclobutan-1-one
SMILESCC1(C)C(=O)CC1c1ccc(Br)cc1F
InChIInChI=1S/C12H12BrFO/c1-12(2)9(6-11(12)15)8-4-3-7(13)5-10(8)14/h3-5,9H,6H2,1-2H3
InChIKeyPEPSQBYCZAXYDJ-UHFFFAOYSA-N
MW271.13 g/mol
LogP3.67
Rot. Bonds1

About 3-(4-bromo-2-fluorophenyl)-2,2-dimethylcyclobutan-1-one

3-(4-bromo-2-fluorophenyl)-2,2-dimethylcyclobutan-1-one (PubChem CID 82972772) has the molecular formula C12H12BrFO and a molecular weight of 271.13 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-2,2-dimethylcyclobutan-1-one.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-2,2-dimethylcyclobutan-1-one
PubChem CID82972772
Molecular FormulaC12H12BrFO
Molecular Weight271.13 g/mol
Exact Mass270.01
IUPAC Name3-(4-bromo-2-fluorophenyl)-2,2-dimethylcyclobutan-1-one
SMILESCC1(C)C(=O)CC1c1ccc(Br)cc1F
InChIInChI=1S/C12H12BrFO/c1-12(2)9(6-11(12)15)8-4-3-7(13)5-10(8)14/h3-5,9H,6H2,1-2H3
InChIKeyPEPSQBYCZAXYDJ-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.13
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-2,2-dimethylcyclobutan-1-one?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-2,2-dimethylcyclobutan-1-one (CID 82972772) is 3-(4-bromo-2-fluorophenyl)-2,2-dimethylcyclobutan-1-one.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-2,2-dimethylcyclobutan-1-one?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-2,2-dimethylcyclobutan-1-one is CC1(C)C(=O)CC1c1ccc(Br)cc1F.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-2,2-dimethylcyclobutan-1-one?
The InChIKey is PEPSQBYCZAXYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFO/c1-12(2)9(6-11(12)15)8-4-3-7(13)5-10(8)14/h3-5,9H,6H2,1-2H3.
What are the key properties of 3-(4-bromo-2-fluorophenyl)-2,2-dimethylcyclobutan-1-one?
3-(4-bromo-2-fluorophenyl)-2,2-dimethylcyclobutan-1-one has a molecular weight of 271.13 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-2,2-dimethylcyclobutan-1-one is sourced from PubChem (CID 82972772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).