4-bromo-2-(2,2,2-trifluoroethylsulfanyl)-1-(trifluoromethyl)benzene

C9H5BrF6S — CID 90239175

IUPAC4-bromo-2-(2,2,2-trifluoroethylsulfanyl)-1-(trifluoromethyl)benzene
SMILESFC(F)(F)CSc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C9H5BrF6S/c10-5-1-2-6(9(14,15)16)7(3-5)17-4-8(11,12)13/h1-3H,4H2
InChIKeyUSQIWOWJNIKLJZ-UHFFFAOYSA-N
MW339.10 g/mol
LogP5.12
Rot. Bonds2

About 4-bromo-2-(2,2,2-trifluoroethylsulfanyl)-1-(trifluoromethyl)benzene

4-bromo-2-(2,2,2-trifluoroethylsulfanyl)-1-(trifluoromethyl)benzene (PubChem CID 90239175) has the molecular formula C9H5BrF6S and a molecular weight of 339.10 g/mol. Its IUPAC name is 4-bromo-2-(2,2,2-trifluoroethylsulfanyl)-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-bromo-2-(2,2,2-trifluoroethylsulfanyl)-1-(trifluoromethyl)benzene
PubChem CID90239175
Molecular FormulaC9H5BrF6S
Molecular Weight339.10 g/mol
Exact Mass337.92
IUPAC Name4-bromo-2-(2,2,2-trifluoroethylsulfanyl)-1-(trifluoromethyl)benzene
SMILESFC(F)(F)CSc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C9H5BrF6S/c10-5-1-2-6(9(14,15)16)7(3-5)17-4-8(11,12)13/h1-3H,4H2
InChIKeyUSQIWOWJNIKLJZ-UHFFFAOYSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.10
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2,2,2-trifluoroethylsulfanyl)-1-(trifluoromethyl)benzene?
The IUPAC name of 4-bromo-2-(2,2,2-trifluoroethylsulfanyl)-1-(trifluoromethyl)benzene (CID 90239175) is 4-bromo-2-(2,2,2-trifluoroethylsulfanyl)-1-(trifluoromethyl)benzene.
What is the SMILES notation for 4-bromo-2-(2,2,2-trifluoroethylsulfanyl)-1-(trifluoromethyl)benzene?
The canonical SMILES for 4-bromo-2-(2,2,2-trifluoroethylsulfanyl)-1-(trifluoromethyl)benzene is FC(F)(F)CSc1cc(Br)ccc1C(F)(F)F.
What is the InChIKey of 4-bromo-2-(2,2,2-trifluoroethylsulfanyl)-1-(trifluoromethyl)benzene?
The InChIKey is USQIWOWJNIKLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF6S/c10-5-1-2-6(9(14,15)16)7(3-5)17-4-8(11,12)13/h1-3H,4H2.
What are the key properties of 4-bromo-2-(2,2,2-trifluoroethylsulfanyl)-1-(trifluoromethyl)benzene?
4-bromo-2-(2,2,2-trifluoroethylsulfanyl)-1-(trifluoromethyl)benzene has a molecular weight of 339.10 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2,2,2-trifluoroethylsulfanyl)-1-(trifluoromethyl)benzene is sourced from PubChem (CID 90239175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).