2-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,4-difluorobenzene

C9H6BrF5O2S — CID 64757512

IUPAC2-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,4-difluorobenzene
SMILESO=S(=O)(CC(Br)C(F)(F)F)c1cc(F)ccc1F
InChIInChI=1S/C9H6BrF5O2S/c10-8(9(13,14)15)4-18(16,17)7-3-5(11)1-2-6(7)12/h1-3,8H,4H2
InChIKeyVUAMLZDTIMZLNY-UHFFFAOYSA-N
MW353.11 g/mol
LogP3.06
Rot. Bonds3

About 2-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,4-difluorobenzene

2-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,4-difluorobenzene (PubChem CID 64757512) has the molecular formula C9H6BrF5O2S and a molecular weight of 353.11 g/mol. Its IUPAC name is 2-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,4-difluorobenzene.

Molecular Properties

Compound Name2-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,4-difluorobenzene
PubChem CID64757512
Molecular FormulaC9H6BrF5O2S
Molecular Weight353.11 g/mol
Exact Mass351.92
IUPAC Name2-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,4-difluorobenzene
SMILESO=S(=O)(CC(Br)C(F)(F)F)c1cc(F)ccc1F
InChIInChI=1S/C9H6BrF5O2S/c10-8(9(13,14)15)4-18(16,17)7-3-5(11)1-2-6(7)12/h1-3,8H,4H2
InChIKeyVUAMLZDTIMZLNY-UHFFFAOYSA-N
XLogP3.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.11
LogP ≤ 53.06
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

2-(3-bromo-2-methylpropyl)sulfonyl-1,4-difluorobenzene
CID 64995930
1-(2,5-difluorophenyl)sulfonyl-N-methylpropan-2-amine
CID 64647520
1-(2,5-difluorophenyl)sulfonylpentan-2-amine
CID 64647514
4-(2,5-difluorophenyl)sulfonylbutan-1-amine
CID 64697007
3-(2,5-difluorophenyl)sulfonylpropanoic acid
CID 16774065
2-(6-chlorohexylsulfonyl)-1,4-difluorobenzene
CID 62227813
2,5-difluorobenzenesulfonic acid;hydrochloride
CID 174777821
N-(1-bromopropan-2-yl)-2,5-difluoro-N-methylbenzenesulfonamide
CID 104556434
1-(bromomethyl)-1-[(2,5-difluorophenyl)sulfonylmethyl]cycloheptane
CID 65005457
3-amino-2-(2,5-difluorophenyl)sulfonylpropanoic acid
CID 64695884
(2,5-difluorophenyl)-imino-methyl-oxo-λ6-sulfane
CID 125424666
N-tert-butyl-2,5-difluorobenzenesulfonamide
CID 17375863

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,4-difluorobenzene?
The IUPAC name of 2-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,4-difluorobenzene (CID 64757512) is 2-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,4-difluorobenzene.
What is the SMILES notation for 2-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,4-difluorobenzene?
The canonical SMILES for 2-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,4-difluorobenzene is O=S(=O)(CC(Br)C(F)(F)F)c1cc(F)ccc1F.
What is the InChIKey of 2-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,4-difluorobenzene?
The InChIKey is VUAMLZDTIMZLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF5O2S/c10-8(9(13,14)15)4-18(16,17)7-3-5(11)1-2-6(7)12/h1-3,8H,4H2.
What are the key properties of 2-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,4-difluorobenzene?
2-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,4-difluorobenzene has a molecular weight of 353.11 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,4-difluorobenzene is sourced from PubChem (CID 64757512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).