1-bromo-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)benzene

C9H7BrF4S — CID 86102458

IUPAC1-bromo-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)benzene
SMILESCc1cc(F)c(Br)cc1SCC(F)(F)F
InChIInChI=1S/C9H7BrF4S/c1-5-2-7(11)6(10)3-8(5)15-4-9(12,13)14/h2-3H,4H2,1H3
InChIKeyBJXYOCZUBZGOIZ-UHFFFAOYSA-N
MW303.12 g/mol
LogP4.55
Rot. Bonds2

About 1-bromo-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)benzene

1-bromo-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)benzene (PubChem CID 86102458) has the molecular formula C9H7BrF4S and a molecular weight of 303.12 g/mol. Its IUPAC name is 1-bromo-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)benzene.

Molecular Properties

Compound Name1-bromo-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)benzene
PubChem CID86102458
Molecular FormulaC9H7BrF4S
Molecular Weight303.12 g/mol
Exact Mass301.94
IUPAC Name1-bromo-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)benzene
SMILESCc1cc(F)c(Br)cc1SCC(F)(F)F
InChIInChI=1S/C9H7BrF4S/c1-5-2-7(11)6(10)3-8(5)15-4-9(12,13)14/h2-3H,4H2,1H3
InChIKeyBJXYOCZUBZGOIZ-UHFFFAOYSA-N
XLogP4.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.12
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)benzene?
The IUPAC name of 1-bromo-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)benzene (CID 86102458) is 1-bromo-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)benzene.
What is the SMILES notation for 1-bromo-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)benzene?
The canonical SMILES for 1-bromo-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)benzene is Cc1cc(F)c(Br)cc1SCC(F)(F)F.
What is the InChIKey of 1-bromo-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)benzene?
The InChIKey is BJXYOCZUBZGOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF4S/c1-5-2-7(11)6(10)3-8(5)15-4-9(12,13)14/h2-3H,4H2,1H3.
What are the key properties of 1-bromo-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)benzene?
1-bromo-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)benzene has a molecular weight of 303.12 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)benzene is sourced from PubChem (CID 86102458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).