1-(3-bromobutan-2-yl)-4-(difluoromethylsulfonyl)benzene

C11H13BrF2O2S — CID 63203702

IUPAC1-(3-bromobutan-2-yl)-4-(difluoromethylsulfonyl)benzene
SMILESCC(Br)C(C)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C11H13BrF2O2S/c1-7(8(2)12)9-3-5-10(6-4-9)17(15,16)11(13)14/h3-8,11H,1-2H3
InChIKeyCHPJBQKTHILMHU-UHFFFAOYSA-N
MW327.19 g/mol
LogP3.57
Rot. Bonds4

About 1-(3-bromobutan-2-yl)-4-(difluoromethylsulfonyl)benzene

1-(3-bromobutan-2-yl)-4-(difluoromethylsulfonyl)benzene (PubChem CID 63203702) has the molecular formula C11H13BrF2O2S and a molecular weight of 327.19 g/mol. Its IUPAC name is 1-(3-bromobutan-2-yl)-4-(difluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name1-(3-bromobutan-2-yl)-4-(difluoromethylsulfonyl)benzene
PubChem CID63203702
Molecular FormulaC11H13BrF2O2S
Molecular Weight327.19 g/mol
Exact Mass325.98
IUPAC Name1-(3-bromobutan-2-yl)-4-(difluoromethylsulfonyl)benzene
SMILESCC(Br)C(C)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C11H13BrF2O2S/c1-7(8(2)12)9-3-5-10(6-4-9)17(15,16)11(13)14/h3-8,11H,1-2H3
InChIKeyCHPJBQKTHILMHU-UHFFFAOYSA-N
XLogP3.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.19
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(difluoromethylsulfonyl)phenyl]butan-2-amine
CID 63198079
1-bromo-4-(difluoromethylsulfonyl)benzene
CID 19959949
1-(difluoromethylsulfonyl)-4-methylbenzene;fluoromethane
CID 143485097
4-(difluoromethylsulfonyl)-N-propan-2-ylaniline
CID 43455286
4-(difluoromethylsulfonyl)aniline
CID 825467
N-but-3-yn-2-yl-4-(difluoromethylsulfonyl)aniline
CID 114382952
2-[4-(difluoromethylsulfonyl)phenyl]butanoic acid
CID 113428088
sodium 4-(1-bromoethyl)benzenesulfonate
CID 118340130
3-[4-(difluoromethylsulfonyl)phenyl]sulfanylbutan-2-ol
CID 113347581
CID 162598602
CID 162598602
1-fluoro-4-[(1S)-1-(4-fluorophenyl)sulfonylethyl]benzene
CID 139197599
O-[4-(difluoromethylsulfonyl)phenyl]hydroxylamine
CID 79421360

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromobutan-2-yl)-4-(difluoromethylsulfonyl)benzene?
The IUPAC name of 1-(3-bromobutan-2-yl)-4-(difluoromethylsulfonyl)benzene (CID 63203702) is 1-(3-bromobutan-2-yl)-4-(difluoromethylsulfonyl)benzene.
What is the SMILES notation for 1-(3-bromobutan-2-yl)-4-(difluoromethylsulfonyl)benzene?
The canonical SMILES for 1-(3-bromobutan-2-yl)-4-(difluoromethylsulfonyl)benzene is CC(Br)C(C)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 1-(3-bromobutan-2-yl)-4-(difluoromethylsulfonyl)benzene?
The InChIKey is CHPJBQKTHILMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF2O2S/c1-7(8(2)12)9-3-5-10(6-4-9)17(15,16)11(13)14/h3-8,11H,1-2H3.
What are the key properties of 1-(3-bromobutan-2-yl)-4-(difluoromethylsulfonyl)benzene?
1-(3-bromobutan-2-yl)-4-(difluoromethylsulfonyl)benzene has a molecular weight of 327.19 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromobutan-2-yl)-4-(difluoromethylsulfonyl)benzene is sourced from PubChem (CID 63203702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).