4-bromo-2-(trifluoromethyl)-1-(trifluoromethylsulfanyl)benzene

C8H3BrF6S — CID 75406354

IUPAC4-bromo-2-(trifluoromethyl)-1-(trifluoromethylsulfanyl)benzene
SMILESFC(F)(F)Sc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C8H3BrF6S/c9-4-1-2-6(16-8(13,14)15)5(3-4)7(10,11)12/h1-3H
InChIKeyXKYHKNBUMBIJKN-UHFFFAOYSA-N
MW325.07 g/mol
LogP5.08
Rot. Bonds1

About 4-bromo-2-(trifluoromethyl)-1-(trifluoromethylsulfanyl)benzene

4-bromo-2-(trifluoromethyl)-1-(trifluoromethylsulfanyl)benzene (PubChem CID 75406354) has the molecular formula C8H3BrF6S and a molecular weight of 325.07 g/mol. Its IUPAC name is 4-bromo-2-(trifluoromethyl)-1-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name4-bromo-2-(trifluoromethyl)-1-(trifluoromethylsulfanyl)benzene
PubChem CID75406354
Molecular FormulaC8H3BrF6S
Molecular Weight325.07 g/mol
Exact Mass323.90
IUPAC Name4-bromo-2-(trifluoromethyl)-1-(trifluoromethylsulfanyl)benzene
SMILESFC(F)(F)Sc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C8H3BrF6S/c9-4-1-2-6(16-8(13,14)15)5(3-4)7(10,11)12/h1-3H
InChIKeyXKYHKNBUMBIJKN-UHFFFAOYSA-N
XLogP5.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.07
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-chloro-2-(trifluoromethyl)-1-(trifluoromethylsulfanyl)benzene
CID 14904767
4-iodo-2-(trifluoromethyl)-1-(trifluoromethylsulfanyl)benzene
CID 75530182
[3-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]azanium
CID 75406372
1-bromo-2,4-bis(trifluoromethyl)-5-(trifluoromethylsulfanyl)benzene
CID 134617845
[5-bromo-2-(trifluoromethylsulfanyl)phenyl]hydrazine
CID 130849571
1-bromo-4,5-bis(trifluoromethyl)-2-(trifluoromethylsulfanyl)benzene
CID 118818409
4-bromo-1-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzene
CID 91877716
5-bromo-3-(trifluoromethylsulfanyl)-1-benzofuran
CID 132580628
1-(4-bromophenyl)sulfanyl-4-methoxy-2-(trifluoromethyl)benzene
CID 91877399
1-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 166640577
4-bromo-2-[1-[1-[5-bromo-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]sulfanyl-2,2,2-trifluoroethyl]-1-(trifluoromethyl)benzene
CID 121349823
4-bromo-1-isocyano-2-(trifluoromethyl)benzene
CID 66524052

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(trifluoromethyl)-1-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 4-bromo-2-(trifluoromethyl)-1-(trifluoromethylsulfanyl)benzene (CID 75406354) is 4-bromo-2-(trifluoromethyl)-1-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 4-bromo-2-(trifluoromethyl)-1-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 4-bromo-2-(trifluoromethyl)-1-(trifluoromethylsulfanyl)benzene is FC(F)(F)Sc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-2-(trifluoromethyl)-1-(trifluoromethylsulfanyl)benzene?
The InChIKey is XKYHKNBUMBIJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrF6S/c9-4-1-2-6(16-8(13,14)15)5(3-4)7(10,11)12/h1-3H.
What are the key properties of 4-bromo-2-(trifluoromethyl)-1-(trifluoromethylsulfanyl)benzene?
4-bromo-2-(trifluoromethyl)-1-(trifluoromethylsulfanyl)benzene has a molecular weight of 325.07 g/mol, XLogP of 5.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(trifluoromethyl)-1-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 75406354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).