1-bromo-4-[2-(trifluoromethyl)phenyl]sulfanylbenzene

C13H8BrF3S — CID 86694956

IUPAC1-bromo-4-[2-(trifluoromethyl)phenyl]sulfanylbenzene
SMILESFC(F)(F)c1ccccc1Sc1ccc(Br)cc1
InChIInChI=1S/C13H8BrF3S/c14-9-5-7-10(8-6-9)18-12-4-2-1-3-11(12)13(15,16)17/h1-8H
InChIKeyGDKMGNXABIYYAM-UHFFFAOYSA-N
MW333.17 g/mol
LogP5.62
Rot. Bonds2

About 1-bromo-4-[2-(trifluoromethyl)phenyl]sulfanylbenzene

1-bromo-4-[2-(trifluoromethyl)phenyl]sulfanylbenzene (PubChem CID 86694956) has the molecular formula C13H8BrF3S and a molecular weight of 333.17 g/mol. Its IUPAC name is 1-bromo-4-[2-(trifluoromethyl)phenyl]sulfanylbenzene.

Molecular Properties

Compound Name1-bromo-4-[2-(trifluoromethyl)phenyl]sulfanylbenzene
PubChem CID86694956
Molecular FormulaC13H8BrF3S
Molecular Weight333.17 g/mol
Exact Mass331.95
IUPAC Name1-bromo-4-[2-(trifluoromethyl)phenyl]sulfanylbenzene
SMILESFC(F)(F)c1ccccc1Sc1ccc(Br)cc1
InChIInChI=1S/C13H8BrF3S/c14-9-5-7-10(8-6-9)18-12-4-2-1-3-11(12)13(15,16)17/h1-8H
InChIKeyGDKMGNXABIYYAM-UHFFFAOYSA-N
XLogP5.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.17
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[2-(trifluoromethyl)phenyl]sulfanylbenzene?
The IUPAC name of 1-bromo-4-[2-(trifluoromethyl)phenyl]sulfanylbenzene (CID 86694956) is 1-bromo-4-[2-(trifluoromethyl)phenyl]sulfanylbenzene.
What is the SMILES notation for 1-bromo-4-[2-(trifluoromethyl)phenyl]sulfanylbenzene?
The canonical SMILES for 1-bromo-4-[2-(trifluoromethyl)phenyl]sulfanylbenzene is FC(F)(F)c1ccccc1Sc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[2-(trifluoromethyl)phenyl]sulfanylbenzene?
The InChIKey is GDKMGNXABIYYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3S/c14-9-5-7-10(8-6-9)18-12-4-2-1-3-11(12)13(15,16)17/h1-8H.
What are the key properties of 1-bromo-4-[2-(trifluoromethyl)phenyl]sulfanylbenzene?
1-bromo-4-[2-(trifluoromethyl)phenyl]sulfanylbenzene has a molecular weight of 333.17 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[2-(trifluoromethyl)phenyl]sulfanylbenzene is sourced from PubChem (CID 86694956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).