1-butan-2-yl-3-(difluoromethylsulfonyl)-5-fluorobenzene

C11H13F3O2S — CID 176956896

IUPAC1-butan-2-yl-3-(difluoromethylsulfonyl)-5-fluorobenzene
SMILESCCC(C)c1cc(F)cc(S(=O)(=O)C(F)F)c1
InChIInChI=1S/C11H13F3O2S/c1-3-7(2)8-4-9(12)6-10(5-8)17(15,16)11(13)14/h4-7,11H,3H2,1-2H3
InChIKeyWWFHIQNCULRANW-UHFFFAOYSA-N
MW266.28 g/mol
LogP3.34
Rot. Bonds4

About 1-butan-2-yl-3-(difluoromethylsulfonyl)-5-fluorobenzene

1-butan-2-yl-3-(difluoromethylsulfonyl)-5-fluorobenzene (PubChem CID 176956896) has the molecular formula C11H13F3O2S and a molecular weight of 266.28 g/mol. Its IUPAC name is 1-butan-2-yl-3-(difluoromethylsulfonyl)-5-fluorobenzene.

Molecular Properties

Compound Name1-butan-2-yl-3-(difluoromethylsulfonyl)-5-fluorobenzene
PubChem CID176956896
Molecular FormulaC11H13F3O2S
Molecular Weight266.28 g/mol
Exact Mass266.06
IUPAC Name1-butan-2-yl-3-(difluoromethylsulfonyl)-5-fluorobenzene
SMILESCCC(C)c1cc(F)cc(S(=O)(=O)C(F)F)c1
InChIInChI=1S/C11H13F3O2S/c1-3-7(2)8-4-9(12)6-10(5-8)17(15,16)11(13)14/h4-7,11H,3H2,1-2H3
InChIKeyWWFHIQNCULRANW-UHFFFAOYSA-N
XLogP3.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-bromo-3-butan-2-yl-5-fluorobenzene
CID 130384481
1-(3-butan-2-yl-5-fluorophenyl)ethanone
CID 143473995
1-bromo-4-[(2S)-butan-2-yl]-2-fluorobenzene
CID 153332149
N-(3-butan-2-yl-5-fluorophenyl)-N',N'-dimethylethane-1,2-diamine
CID 130434784
4-[(2R)-butan-2-yl]benzenesulfonate
CID 140600971
1-(3-fluoro-5-methylsulfonylphenyl)ethanol
CID 84683544
1-butan-2-yl-4-fluorobenzene
CID 11829648
(4-butan-2-ylphenyl)-(2,4,6-trifluorophenyl)methanamine
CID 65101153
4-[(2S)-butan-2-yl]-N-(5-fluoro-2-methylphenyl)benzenesulfonamide
CID 8501128
2-[4-(difluoromethylsulfonyl)phenyl]butanoic acid
CID 113428088
2-amino-1-(3-fluoro-5-methylsulfonylphenyl)ethanol
CID 84696588
1-[(2R)-butan-2-yl]-3,5-dimethylbenzene
CID 145157940

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(difluoromethylsulfonyl)-5-fluorobenzene?
The IUPAC name of 1-butan-2-yl-3-(difluoromethylsulfonyl)-5-fluorobenzene (CID 176956896) is 1-butan-2-yl-3-(difluoromethylsulfonyl)-5-fluorobenzene.
What is the SMILES notation for 1-butan-2-yl-3-(difluoromethylsulfonyl)-5-fluorobenzene?
The canonical SMILES for 1-butan-2-yl-3-(difluoromethylsulfonyl)-5-fluorobenzene is CCC(C)c1cc(F)cc(S(=O)(=O)C(F)F)c1.
What is the InChIKey of 1-butan-2-yl-3-(difluoromethylsulfonyl)-5-fluorobenzene?
The InChIKey is WWFHIQNCULRANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O2S/c1-3-7(2)8-4-9(12)6-10(5-8)17(15,16)11(13)14/h4-7,11H,3H2,1-2H3.
What are the key properties of 1-butan-2-yl-3-(difluoromethylsulfonyl)-5-fluorobenzene?
1-butan-2-yl-3-(difluoromethylsulfonyl)-5-fluorobenzene has a molecular weight of 266.28 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(difluoromethylsulfonyl)-5-fluorobenzene is sourced from PubChem (CID 176956896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).