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

C12H14F2O — CID 59128716

IUPAC1-(3,5-difluorophenyl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C12H14F2O/c1-12(2,3)11(15)6-8-4-9(13)7-10(14)5-8/h4-5,7H,6H2,1-3H3
InChIKeyCSZIDPMWPYYDPO-UHFFFAOYSA-N
MW212.24 g/mol
LogP3.12
Rot. Bonds2

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

1-(3,5-difluorophenyl)-3,3-dimethylbutan-2-one (PubChem CID 59128716) has the molecular formula C12H14F2O and a molecular weight of 212.24 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-3,3-dimethylbutan-2-one
PubChem CID59128716
Molecular FormulaC12H14F2O
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name1-(3,5-difluorophenyl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C12H14F2O/c1-12(2,3)11(15)6-8-4-9(13)7-10(14)5-8/h4-5,7H,6H2,1-3H3
InChIKeyCSZIDPMWPYYDPO-UHFFFAOYSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3,5-difluorophenyl)-3-hydroxy-3-methylbutan-2-one
CID 103446142
3-amino-3-cyclopropyl-1-(3,5-difluorophenyl)butan-2-one
CID 105411898
3-(aminomethyl)-1-(3,5-difluorophenyl)-3-methylpentan-2-one
CID 105412081
1-(3,5-dimethylphenyl)-3,3-dimethylbutan-2-one
CID 22558548
1-(3,5-difluorophenyl)-3-ethoxy-3-methylpentan-2-one
CID 105405524
1-(3,5-difluorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
CID 105412044
1-(3,5-difluorophenyl)butan-2-one
CID 61496651
1-(4-amino-3,5-dimethylphenyl)-3,3-dimethylbutan-2-one
CID 101046615
1-tert-butylsulfanyl-3-(3,5-difluorophenyl)propan-2-one
CID 105405276
1-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-one
CID 62784864
4-(tert-butylamino)-1-(3,5-difluorophenyl)butan-2-one
CID 105411896
1-bromo-3-(3,5-difluorophenyl)propan-2-one
CID 53403276

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(3,5-difluorophenyl)-3,3-dimethylbutan-2-one (CID 59128716) is 1-(3,5-difluorophenyl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(3,5-difluorophenyl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(3,5-difluorophenyl)-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)Cc1cc(F)cc(F)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-3,3-dimethylbutan-2-one?
The InChIKey is CSZIDPMWPYYDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O/c1-12(2,3)11(15)6-8-4-9(13)7-10(14)5-8/h4-5,7H,6H2,1-3H3.
What are the key properties of 1-(3,5-difluorophenyl)-3,3-dimethylbutan-2-one?
1-(3,5-difluorophenyl)-3,3-dimethylbutan-2-one has a molecular weight of 212.24 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 59128716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).