1-(2,4-difluorophenyl)-2-(3-methylbutan-2-ylsulfonyl)ethanone

C13H16F2O3S — CID 107767572

IUPAC1-(2,4-difluorophenyl)-2-(3-methylbutan-2-ylsulfonyl)ethanone
SMILESCC(C)C(C)S(=O)(=O)CC(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H16F2O3S/c1-8(2)9(3)19(17,18)7-13(16)11-5-4-10(14)6-12(11)15/h4-6,8-9H,7H2,1-3H3
InChIKeyPKEPIEIJGGXMDQ-UHFFFAOYSA-N
MW290.33 g/mol
LogP2.61
Rot. Bonds5

About 1-(2,4-difluorophenyl)-2-(3-methylbutan-2-ylsulfonyl)ethanone

1-(2,4-difluorophenyl)-2-(3-methylbutan-2-ylsulfonyl)ethanone (PubChem CID 107767572) has the molecular formula C13H16F2O3S and a molecular weight of 290.33 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-2-(3-methylbutan-2-ylsulfonyl)ethanone.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-2-(3-methylbutan-2-ylsulfonyl)ethanone
PubChem CID107767572
Molecular FormulaC13H16F2O3S
Molecular Weight290.33 g/mol
Exact Mass290.08
IUPAC Name1-(2,4-difluorophenyl)-2-(3-methylbutan-2-ylsulfonyl)ethanone
SMILESCC(C)C(C)S(=O)(=O)CC(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H16F2O3S/c1-8(2)9(3)19(17,18)7-13(16)11-5-4-10(14)6-12(11)15/h4-6,8-9H,7H2,1-3H3
InChIKeyPKEPIEIJGGXMDQ-UHFFFAOYSA-N
XLogP2.61
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-difluorophenyl)-4-methylpentane-1,3-dione
CID 63319815
1-(2,4-difluorophenyl)-3,4,4-trimethylpentan-1-one
CID 55262244
2-cyclohexylsulfonyl-1-(2,4-difluorophenyl)ethanone
CID 64636932
2-bromo-1-(2,4-difluorophenyl)ethanone
CID 2774185
1-(2,4-difluorophenyl)-2-methylbutan-1-one
CID 43160006
(2S)-2-bromo-1-(2,4-difluorophenyl)propan-1-one
CID 9106630
1-(2,4-difluorophenyl)-2-(3-methylbutoxy)ethanone
CID 43798523
1-(2,4-difluorophenyl)-2-(ethylamino)ethanone
CID 82282170
1-(4-fluorophenyl)-2-propan-2-ylsulfonylethanone
CID 64638082
4-(2,4-difluorophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414908
1-(2,4-difluorophenyl)-2-[propan-2-yl(propyl)amino]propan-1-one
CID 43795408
1-(2,4-difluorophenyl)dodecan-1-one
CID 65448734

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-2-(3-methylbutan-2-ylsulfonyl)ethanone?
The IUPAC name of 1-(2,4-difluorophenyl)-2-(3-methylbutan-2-ylsulfonyl)ethanone (CID 107767572) is 1-(2,4-difluorophenyl)-2-(3-methylbutan-2-ylsulfonyl)ethanone.
What is the SMILES notation for 1-(2,4-difluorophenyl)-2-(3-methylbutan-2-ylsulfonyl)ethanone?
The canonical SMILES for 1-(2,4-difluorophenyl)-2-(3-methylbutan-2-ylsulfonyl)ethanone is CC(C)C(C)S(=O)(=O)CC(=O)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-2-(3-methylbutan-2-ylsulfonyl)ethanone?
The InChIKey is PKEPIEIJGGXMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3S/c1-8(2)9(3)19(17,18)7-13(16)11-5-4-10(14)6-12(11)15/h4-6,8-9H,7H2,1-3H3.
What are the key properties of 1-(2,4-difluorophenyl)-2-(3-methylbutan-2-ylsulfonyl)ethanone?
1-(2,4-difluorophenyl)-2-(3-methylbutan-2-ylsulfonyl)ethanone has a molecular weight of 290.33 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-2-(3-methylbutan-2-ylsulfonyl)ethanone is sourced from PubChem (CID 107767572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).