1-bromo-3-(trifluoromethylsulfanyl)benzene

C7H4BrF3S — CID 2736361

IUPAC1-bromo-3-(trifluoromethylsulfanyl)benzene
SMILESFC(F)(F)Sc1cccc(Br)c1
InChIInChI=1S/C7H4BrF3S/c8-5-2-1-3-6(4-5)12-7(9,10)11/h1-4H
InChIKeyOLHXBVBNFOHXOB-UHFFFAOYSA-N
MW257.07 g/mol
LogP4.06
Rot. Bonds1

About 1-bromo-3-(trifluoromethylsulfanyl)benzene

1-bromo-3-(trifluoromethylsulfanyl)benzene (PubChem CID 2736361) has the molecular formula C7H4BrF3S and a molecular weight of 257.07 g/mol. Its IUPAC name is 1-bromo-3-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(trifluoromethylsulfanyl)benzene
PubChem CID2736361
Molecular FormulaC7H4BrF3S
Molecular Weight257.07 g/mol
Exact Mass255.92
IUPAC Name1-bromo-3-(trifluoromethylsulfanyl)benzene
SMILESFC(F)(F)Sc1cccc(Br)c1
InChIInChI=1S/C7H4BrF3S/c8-5-2-1-3-6(4-5)12-7(9,10)11/h1-4H
InChIKeyOLHXBVBNFOHXOB-UHFFFAOYSA-N
XLogP4.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.07
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-bromo-3-(trifluoromethylsulfanyl)benzene (CID 2736361) is 1-bromo-3-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-bromo-3-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-bromo-3-(trifluoromethylsulfanyl)benzene is FC(F)(F)Sc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(trifluoromethylsulfanyl)benzene?
The InChIKey is OLHXBVBNFOHXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF3S/c8-5-2-1-3-6(4-5)12-7(9,10)11/h1-4H.
What are the key properties of 1-bromo-3-(trifluoromethylsulfanyl)benzene?
1-bromo-3-(trifluoromethylsulfanyl)benzene has a molecular weight of 257.07 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 2736361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).