1-bromo-4-[4-(trifluoromethoxy)phenyl]sulfanylbenzene

C13H8BrF3OS — CID 86694935

IUPAC1-bromo-4-[4-(trifluoromethoxy)phenyl]sulfanylbenzene
SMILESFC(F)(F)Oc1ccc(Sc2ccc(Br)cc2)cc1
InChIInChI=1S/C13H8BrF3OS/c14-9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)18-13(15,16)17/h1-8H
InChIKeyCOPHPYJPIUQSFS-UHFFFAOYSA-N
MW349.17 g/mol
LogP5.50
Rot. Bonds3

About 1-bromo-4-[4-(trifluoromethoxy)phenyl]sulfanylbenzene

1-bromo-4-[4-(trifluoromethoxy)phenyl]sulfanylbenzene (PubChem CID 86694935) has the molecular formula C13H8BrF3OS and a molecular weight of 349.17 g/mol. Its IUPAC name is 1-bromo-4-[4-(trifluoromethoxy)phenyl]sulfanylbenzene.

Molecular Properties

Compound Name1-bromo-4-[4-(trifluoromethoxy)phenyl]sulfanylbenzene
PubChem CID86694935
Molecular FormulaC13H8BrF3OS
Molecular Weight349.17 g/mol
Exact Mass347.94
IUPAC Name1-bromo-4-[4-(trifluoromethoxy)phenyl]sulfanylbenzene
SMILESFC(F)(F)Oc1ccc(Sc2ccc(Br)cc2)cc1
InChIInChI=1S/C13H8BrF3OS/c14-9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)18-13(15,16)17/h1-8H
InChIKeyCOPHPYJPIUQSFS-UHFFFAOYSA-N
XLogP5.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.17
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[4-(trifluoromethoxy)phenyl]sulfanylbenzene?
The IUPAC name of 1-bromo-4-[4-(trifluoromethoxy)phenyl]sulfanylbenzene (CID 86694935) is 1-bromo-4-[4-(trifluoromethoxy)phenyl]sulfanylbenzene.
What is the SMILES notation for 1-bromo-4-[4-(trifluoromethoxy)phenyl]sulfanylbenzene?
The canonical SMILES for 1-bromo-4-[4-(trifluoromethoxy)phenyl]sulfanylbenzene is FC(F)(F)Oc1ccc(Sc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-bromo-4-[4-(trifluoromethoxy)phenyl]sulfanylbenzene?
The InChIKey is COPHPYJPIUQSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3OS/c14-9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)18-13(15,16)17/h1-8H.
What are the key properties of 1-bromo-4-[4-(trifluoromethoxy)phenyl]sulfanylbenzene?
1-bromo-4-[4-(trifluoromethoxy)phenyl]sulfanylbenzene has a molecular weight of 349.17 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[4-(trifluoromethoxy)phenyl]sulfanylbenzene is sourced from PubChem (CID 86694935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).