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

C7H3BrF4S — CID 86721064

IUPAC2-bromo-1-fluoro-4-(trifluoromethylsulfanyl)benzene
SMILESFc1ccc(SC(F)(F)F)cc1Br
InChIInChI=1S/C7H3BrF4S/c8-5-3-4(1-2-6(5)9)13-7(10,11)12/h1-3H
InChIKeyTVPJKVWLUNDNGO-UHFFFAOYSA-N
MW275.06 g/mol
LogP4.20
Rot. Bonds1

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

2-bromo-1-fluoro-4-(trifluoromethylsulfanyl)benzene (PubChem CID 86721064) has the molecular formula C7H3BrF4S and a molecular weight of 275.06 g/mol. Its IUPAC name is 2-bromo-1-fluoro-4-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name2-bromo-1-fluoro-4-(trifluoromethylsulfanyl)benzene
PubChem CID86721064
Molecular FormulaC7H3BrF4S
Molecular Weight275.06 g/mol
Exact Mass273.91
IUPAC Name2-bromo-1-fluoro-4-(trifluoromethylsulfanyl)benzene
SMILESFc1ccc(SC(F)(F)F)cc1Br
InChIInChI=1S/C7H3BrF4S/c8-5-3-4(1-2-6(5)9)13-7(10,11)12/h1-3H
InChIKeyTVPJKVWLUNDNGO-UHFFFAOYSA-N
XLogP4.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.06
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-fluoro-4-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 2-bromo-1-fluoro-4-(trifluoromethylsulfanyl)benzene (CID 86721064) is 2-bromo-1-fluoro-4-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 2-bromo-1-fluoro-4-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 2-bromo-1-fluoro-4-(trifluoromethylsulfanyl)benzene is Fc1ccc(SC(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-1-fluoro-4-(trifluoromethylsulfanyl)benzene?
The InChIKey is TVPJKVWLUNDNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrF4S/c8-5-3-4(1-2-6(5)9)13-7(10,11)12/h1-3H.
What are the key properties of 2-bromo-1-fluoro-4-(trifluoromethylsulfanyl)benzene?
2-bromo-1-fluoro-4-(trifluoromethylsulfanyl)benzene has a molecular weight of 275.06 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-fluoro-4-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 86721064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).