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

C12H12F4O2 — CID 91658409

IUPAC1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
SMILESCCCC(=O)c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C12H12F4O2/c1-2-4-10(17)8-5-3-6-9(7-8)18-12(15,16)11(13)14/h3,5-7,11H,2,4H2,1H3
InChIKeyQBHCGORJTKHTGN-UHFFFAOYSA-N
MW264.22 g/mol
LogP3.91
Rot. Bonds6

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

1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one (PubChem CID 91658409) has the molecular formula C12H12F4O2 and a molecular weight of 264.22 g/mol. Its IUPAC name is 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one.

Molecular Properties

Compound Name1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
PubChem CID91658409
Molecular FormulaC12H12F4O2
Molecular Weight264.22 g/mol
Exact Mass264.08
IUPAC Name1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
SMILESCCCC(=O)c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C12H12F4O2/c1-2-4-10(17)8-5-3-6-9(7-8)18-12(15,16)11(13)14/h3,5-7,11H,2,4H2,1H3
InChIKeyQBHCGORJTKHTGN-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
CID 146009203
(3-butanoylphenyl) benzoate
CID 141249962
2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-one
CID 146009194
1-[3-(difluoromethoxy)phenyl]-5,5,5-trifluoropentan-1-one
CID 115792223
2-methyl-2-(3-pentanoylphenoxy)propanoic acid
CID 71382552
3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 114971379
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 171945486
7-chloro-1-[3-(trifluoromethoxy)phenyl]heptan-1-one
CID 24726789
1-[3-(cyclopropylmethoxy)phenyl]butan-1-one
CID 155393071
1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione
CID 19588274
1-(3-methylphenyl)butan-1-one
CID 4304992
1-methoxy-3-(1,1,2,2-tetrafluoroethoxy)benzene
CID 22508169

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one?
The IUPAC name of 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one (CID 91658409) is 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one.
What is the SMILES notation for 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one?
The canonical SMILES for 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one is CCCC(=O)c1cccc(OC(F)(F)C(F)F)c1.
What is the InChIKey of 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one?
The InChIKey is QBHCGORJTKHTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4O2/c1-2-4-10(17)8-5-3-6-9(7-8)18-12(15,16)11(13)14/h3,5-7,11H,2,4H2,1H3.
What are the key properties of 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one?
1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one has a molecular weight of 264.22 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one is sourced from PubChem (CID 91658409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).