1-(2-bromo-1,1,2,2-tetrafluoroethyl)sulfanyl-4-methylbenzene

C9H7BrF4S — CID 12780692

IUPAC1-(2-bromo-1,1,2,2-tetrafluoroethyl)sulfanyl-4-methylbenzene
SMILESCc1ccc(SC(F)(F)C(F)(F)Br)cc1
InChIInChI=1S/C9H7BrF4S/c1-6-2-4-7(5-3-6)15-9(13,14)8(10,11)12/h2-5H,1H3
InChIKeyJUALHJYAYPKAOU-UHFFFAOYSA-N
MW303.12 g/mol
LogP4.67
Rot. Bonds3

About 1-(2-bromo-1,1,2,2-tetrafluoroethyl)sulfanyl-4-methylbenzene

1-(2-bromo-1,1,2,2-tetrafluoroethyl)sulfanyl-4-methylbenzene (PubChem CID 12780692) has the molecular formula C9H7BrF4S and a molecular weight of 303.12 g/mol. Its IUPAC name is 1-(2-bromo-1,1,2,2-tetrafluoroethyl)sulfanyl-4-methylbenzene.

Molecular Properties

Compound Name1-(2-bromo-1,1,2,2-tetrafluoroethyl)sulfanyl-4-methylbenzene
PubChem CID12780692
Molecular FormulaC9H7BrF4S
Molecular Weight303.12 g/mol
Exact Mass301.94
IUPAC Name1-(2-bromo-1,1,2,2-tetrafluoroethyl)sulfanyl-4-methylbenzene
SMILESCc1ccc(SC(F)(F)C(F)(F)Br)cc1
InChIInChI=1S/C9H7BrF4S/c1-6-2-4-7(5-3-6)15-9(13,14)8(10,11)12/h2-5H,1H3
InChIKeyJUALHJYAYPKAOU-UHFFFAOYSA-N
XLogP4.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.12
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-1,1,2,2-tetrafluoroethyl)sulfanyl-4-methylbenzene?
The IUPAC name of 1-(2-bromo-1,1,2,2-tetrafluoroethyl)sulfanyl-4-methylbenzene (CID 12780692) is 1-(2-bromo-1,1,2,2-tetrafluoroethyl)sulfanyl-4-methylbenzene.
What is the SMILES notation for 1-(2-bromo-1,1,2,2-tetrafluoroethyl)sulfanyl-4-methylbenzene?
The canonical SMILES for 1-(2-bromo-1,1,2,2-tetrafluoroethyl)sulfanyl-4-methylbenzene is Cc1ccc(SC(F)(F)C(F)(F)Br)cc1.
What is the InChIKey of 1-(2-bromo-1,1,2,2-tetrafluoroethyl)sulfanyl-4-methylbenzene?
The InChIKey is JUALHJYAYPKAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF4S/c1-6-2-4-7(5-3-6)15-9(13,14)8(10,11)12/h2-5H,1H3.
What are the key properties of 1-(2-bromo-1,1,2,2-tetrafluoroethyl)sulfanyl-4-methylbenzene?
1-(2-bromo-1,1,2,2-tetrafluoroethyl)sulfanyl-4-methylbenzene has a molecular weight of 303.12 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-1,1,2,2-tetrafluoroethyl)sulfanyl-4-methylbenzene is sourced from PubChem (CID 12780692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).