1-bromo-4-(trifluoromethylsulfanylmethyl)benzene

C8H6BrF3S — CID 122370136

IUPAC1-bromo-4-(trifluoromethylsulfanylmethyl)benzene
SMILESFC(F)(F)SCc1ccc(Br)cc1
InChIInChI=1S/C8H6BrF3S/c9-7-3-1-6(2-4-7)5-13-8(10,11)12/h1-4H,5H2
InChIKeyNUXQWNYTAOIWEV-UHFFFAOYSA-N
MW271.10 g/mol
LogP4.20
Rot. Bonds2

About 1-bromo-4-(trifluoromethylsulfanylmethyl)benzene

1-bromo-4-(trifluoromethylsulfanylmethyl)benzene (PubChem CID 122370136) has the molecular formula C8H6BrF3S and a molecular weight of 271.10 g/mol. Its IUPAC name is 1-bromo-4-(trifluoromethylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(trifluoromethylsulfanylmethyl)benzene
PubChem CID122370136
Molecular FormulaC8H6BrF3S
Molecular Weight271.10 g/mol
Exact Mass269.93
IUPAC Name1-bromo-4-(trifluoromethylsulfanylmethyl)benzene
SMILESFC(F)(F)SCc1ccc(Br)cc1
InChIInChI=1S/C8H6BrF3S/c9-7-3-1-6(2-4-7)5-13-8(10,11)12/h1-4H,5H2
InChIKeyNUXQWNYTAOIWEV-UHFFFAOYSA-N
XLogP4.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.10
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(trifluoromethylsulfanylmethyl)benzene?
The IUPAC name of 1-bromo-4-(trifluoromethylsulfanylmethyl)benzene (CID 122370136) is 1-bromo-4-(trifluoromethylsulfanylmethyl)benzene.
What is the SMILES notation for 1-bromo-4-(trifluoromethylsulfanylmethyl)benzene?
The canonical SMILES for 1-bromo-4-(trifluoromethylsulfanylmethyl)benzene is FC(F)(F)SCc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(trifluoromethylsulfanylmethyl)benzene?
The InChIKey is NUXQWNYTAOIWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3S/c9-7-3-1-6(2-4-7)5-13-8(10,11)12/h1-4H,5H2.
What are the key properties of 1-bromo-4-(trifluoromethylsulfanylmethyl)benzene?
1-bromo-4-(trifluoromethylsulfanylmethyl)benzene has a molecular weight of 271.10 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(trifluoromethylsulfanylmethyl)benzene is sourced from PubChem (CID 122370136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).