1-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-one

C12H14F2O2 — CID 62784864

IUPAC1-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)COc1cc(F)cc(F)c1
InChIInChI=1S/C12H14F2O2/c1-12(2,3)11(15)7-16-10-5-8(13)4-9(14)6-10/h4-6H,7H2,1-3H3
InChIKeyQHTNNSTYAOWTDZ-UHFFFAOYSA-N
MW228.24 g/mol
LogP2.96
Rot. Bonds3

About 1-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-one

1-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-one (PubChem CID 62784864) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 1-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-one
PubChem CID62784864
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name1-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)COc1cc(F)cc(F)c1
InChIInChI=1S/C12H14F2O2/c1-12(2,3)11(15)7-16-10-5-8(13)4-9(14)6-10/h4-6H,7H2,1-3H3
InChIKeyQHTNNSTYAOWTDZ-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 168917412
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1-(4-ethoxyphenoxy)-3,3-dimethylbutan-2-one
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tert-butyl 2-(3-fluoro-5-hydroxyphenoxy)acetate
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1-(3,5-difluorophenyl)-3,3-dimethylbutan-2-one
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1-(4-iodophenoxy)-3,3-dimethylbutan-2-one
CID 60626826
2-(3,5-difluorophenoxy)-N-methoxy-N-methylacetamide
CID 91620381
2-amino-3-(3,5-difluorophenoxy)-2-methylpropanamide
CID 62783596
2-amino-3-(3,5-difluorophenoxy)-2-methylpropanoic acid
CID 62785817
5-(3,5-difluorophenoxy)-2,2-dimethylpentanoic acid
CID 65259869
1-cyclopropyl-2-(3,5-difluorophenoxy)ethanone
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CID 81217572

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-one (CID 62784864) is 1-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)COc1cc(F)cc(F)c1.
What is the InChIKey of 1-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-one?
The InChIKey is QHTNNSTYAOWTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-12(2,3)11(15)7-16-10-5-8(13)4-9(14)6-10/h4-6H,7H2,1-3H3.
What are the key properties of 1-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-one?
1-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-one has a molecular weight of 228.24 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 62784864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).