1-bromo-3-[4-(trifluoromethyl)phenyl]sulfanylbenzene

C13H8BrF3S — CID 91875737

IUPAC1-bromo-3-[4-(trifluoromethyl)phenyl]sulfanylbenzene
SMILESFC(F)(F)c1ccc(Sc2cccc(Br)c2)cc1
InChIInChI=1S/C13H8BrF3S/c14-10-2-1-3-12(8-10)18-11-6-4-9(5-7-11)13(15,16)17/h1-8H
InChIKeyLAGRDTLBABLYBJ-UHFFFAOYSA-N
MW333.17 g/mol
LogP5.62
Rot. Bonds2

About 1-bromo-3-[4-(trifluoromethyl)phenyl]sulfanylbenzene

1-bromo-3-[4-(trifluoromethyl)phenyl]sulfanylbenzene (PubChem CID 91875737) has the molecular formula C13H8BrF3S and a molecular weight of 333.17 g/mol. Its IUPAC name is 1-bromo-3-[4-(trifluoromethyl)phenyl]sulfanylbenzene.

Molecular Properties

Compound Name1-bromo-3-[4-(trifluoromethyl)phenyl]sulfanylbenzene
PubChem CID91875737
Molecular FormulaC13H8BrF3S
Molecular Weight333.17 g/mol
Exact Mass331.95
IUPAC Name1-bromo-3-[4-(trifluoromethyl)phenyl]sulfanylbenzene
SMILESFC(F)(F)c1ccc(Sc2cccc(Br)c2)cc1
InChIInChI=1S/C13H8BrF3S/c14-10-2-1-3-12(8-10)18-11-6-4-9(5-7-11)13(15,16)17/h1-8H
InChIKeyLAGRDTLBABLYBJ-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

Analyze 1-bromo-3-[4-(trifluoromethyl)phenyl]sulfanylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[4-(trifluoromethyl)phenyl]sulfanylbenzene?
The IUPAC name of 1-bromo-3-[4-(trifluoromethyl)phenyl]sulfanylbenzene (CID 91875737) is 1-bromo-3-[4-(trifluoromethyl)phenyl]sulfanylbenzene.
What is the SMILES notation for 1-bromo-3-[4-(trifluoromethyl)phenyl]sulfanylbenzene?
The canonical SMILES for 1-bromo-3-[4-(trifluoromethyl)phenyl]sulfanylbenzene is FC(F)(F)c1ccc(Sc2cccc(Br)c2)cc1.
What is the InChIKey of 1-bromo-3-[4-(trifluoromethyl)phenyl]sulfanylbenzene?
The InChIKey is LAGRDTLBABLYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3S/c14-10-2-1-3-12(8-10)18-11-6-4-9(5-7-11)13(15,16)17/h1-8H.
What are the key properties of 1-bromo-3-[4-(trifluoromethyl)phenyl]sulfanylbenzene?
1-bromo-3-[4-(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-3-[4-(trifluoromethyl)phenyl]sulfanylbenzene is sourced from PubChem (CID 91875737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).