4-bromo-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one

C12H11BrF4O2 — CID 146009203

IUPAC4-bromo-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
SMILESO=C(CCCBr)c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C12H11BrF4O2/c13-6-2-5-10(18)8-3-1-4-9(7-8)19-12(16,17)11(14)15/h1,3-4,7,11H,2,5-6H2
InChIKeyFQXVWJVBZLULFY-UHFFFAOYSA-N
MW343.11 g/mol
LogP4.28
Rot. Bonds7

About 4-bromo-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one

4-bromo-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one (PubChem CID 146009203) has the molecular formula C12H11BrF4O2 and a molecular weight of 343.11 g/mol. Its IUPAC name is 4-bromo-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one.

Molecular Properties

Compound Name4-bromo-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
PubChem CID146009203
Molecular FormulaC12H11BrF4O2
Molecular Weight343.11 g/mol
Exact Mass341.99
IUPAC Name4-bromo-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
SMILESO=C(CCCBr)c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C12H11BrF4O2/c13-6-2-5-10(18)8-3-1-4-9(7-8)19-12(16,17)11(14)15/h1,3-4,7,11H,2,5-6H2
InChIKeyFQXVWJVBZLULFY-UHFFFAOYSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.11
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
CID 91658409
1-[3-(difluoromethoxy)phenyl]-5,5,5-trifluoropentan-1-one
CID 115792223
4-bromo-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 146007117
[3-(4-bromobutanoyl)phenyl] acetate
CID 146010601
7-chloro-1-[3-(trifluoromethoxy)phenyl]heptan-1-one
CID 24726789
2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-one
CID 146009194
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 171945486
1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione
CID 19588274
N-(cycloheptylideneamino)-3-(1,1,2,2-tetrafluoroethoxy)benzamide
CID 4866547
2-methyl-2-(3-pentanoylphenoxy)propanoic acid
CID 71382552
4-fluoro-1-(3-methoxyphenyl)butan-1-one
CID 135043866
(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
CID 19542694

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one?
The IUPAC name of 4-bromo-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one (CID 146009203) is 4-bromo-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one.
What is the SMILES notation for 4-bromo-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one?
The canonical SMILES for 4-bromo-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one is O=C(CCCBr)c1cccc(OC(F)(F)C(F)F)c1.
What is the InChIKey of 4-bromo-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one?
The InChIKey is FQXVWJVBZLULFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF4O2/c13-6-2-5-10(18)8-3-1-4-9(7-8)19-12(16,17)11(14)15/h1,3-4,7,11H,2,5-6H2.
What are the key properties of 4-bromo-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one?
4-bromo-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one has a molecular weight of 343.11 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one is sourced from PubChem (CID 146009203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).