2-bromo-3-chloro-1-(3-chloro-5-fluorophenoxy)-4-(trifluoromethylsulfanyl)benzene

C13H5BrCl2F4OS — CID 138638123

IUPAC2-bromo-3-chloro-1-(3-chloro-5-fluorophenoxy)-4-(trifluoromethylsulfanyl)benzene
SMILESFc1cc(Cl)cc(Oc2ccc(SC(F)(F)F)c(Cl)c2Br)c1
InChIInChI=1S/C13H5BrCl2F4OS/c14-11-9(21-8-4-6(15)3-7(17)5-8)1-2-10(12(11)16)22-13(18,19)20/h1-5H
InChIKeyKKPYOBJEOUIYDB-UHFFFAOYSA-N
MW436.05 g/mol
LogP7.30
Rot. Bonds3

About 2-bromo-3-chloro-1-(3-chloro-5-fluorophenoxy)-4-(trifluoromethylsulfanyl)benzene

2-bromo-3-chloro-1-(3-chloro-5-fluorophenoxy)-4-(trifluoromethylsulfanyl)benzene (PubChem CID 138638123) has the molecular formula C13H5BrCl2F4OS and a molecular weight of 436.05 g/mol. Its IUPAC name is 2-bromo-3-chloro-1-(3-chloro-5-fluorophenoxy)-4-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name2-bromo-3-chloro-1-(3-chloro-5-fluorophenoxy)-4-(trifluoromethylsulfanyl)benzene
PubChem CID138638123
Molecular FormulaC13H5BrCl2F4OS
Molecular Weight436.05 g/mol
Exact Mass433.86
IUPAC Name2-bromo-3-chloro-1-(3-chloro-5-fluorophenoxy)-4-(trifluoromethylsulfanyl)benzene
SMILESFc1cc(Cl)cc(Oc2ccc(SC(F)(F)F)c(Cl)c2Br)c1
InChIInChI=1S/C13H5BrCl2F4OS/c14-11-9(21-8-4-6(15)3-7(17)5-8)1-2-10(12(11)16)22-13(18,19)20/h1-5H
InChIKeyKKPYOBJEOUIYDB-UHFFFAOYSA-N
XLogP7.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.05
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-bromo-3-chloro-1-(3-chloro-5-fluorophenoxy)-4-(trifluoromethylsulfanyl)benzene 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 2-bromo-3-chloro-1-(3-chloro-5-fluorophenoxy)-4-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 2-bromo-3-chloro-1-(3-chloro-5-fluorophenoxy)-4-(trifluoromethylsulfanyl)benzene (CID 138638123) is 2-bromo-3-chloro-1-(3-chloro-5-fluorophenoxy)-4-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 2-bromo-3-chloro-1-(3-chloro-5-fluorophenoxy)-4-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 2-bromo-3-chloro-1-(3-chloro-5-fluorophenoxy)-4-(trifluoromethylsulfanyl)benzene is Fc1cc(Cl)cc(Oc2ccc(SC(F)(F)F)c(Cl)c2Br)c1.
What is the InChIKey of 2-bromo-3-chloro-1-(3-chloro-5-fluorophenoxy)-4-(trifluoromethylsulfanyl)benzene?
The InChIKey is KKPYOBJEOUIYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5BrCl2F4OS/c14-11-9(21-8-4-6(15)3-7(17)5-8)1-2-10(12(11)16)22-13(18,19)20/h1-5H.
What are the key properties of 2-bromo-3-chloro-1-(3-chloro-5-fluorophenoxy)-4-(trifluoromethylsulfanyl)benzene?
2-bromo-3-chloro-1-(3-chloro-5-fluorophenoxy)-4-(trifluoromethylsulfanyl)benzene has a molecular weight of 436.05 g/mol, XLogP of 7.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chloro-1-(3-chloro-5-fluorophenoxy)-4-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 138638123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).