1,2-dibromo-4,5-difluoro-3-(trifluoromethylsulfanyl)benzene

C7HBr2F5S — CID 166641379

IUPAC1,2-dibromo-4,5-difluoro-3-(trifluoromethylsulfanyl)benzene
SMILESFc1cc(Br)c(Br)c(SC(F)(F)F)c1F
InChIInChI=1S/C7HBr2F5S/c8-2-1-3(10)5(11)6(4(2)9)15-7(12,13)14/h1H
InChIKeyAVQJBYLKHVQPAQ-UHFFFAOYSA-N
MW371.95 g/mol
LogP5.10
Rot. Bonds1

About 1,2-dibromo-4,5-difluoro-3-(trifluoromethylsulfanyl)benzene

1,2-dibromo-4,5-difluoro-3-(trifluoromethylsulfanyl)benzene (PubChem CID 166641379) has the molecular formula C7HBr2F5S and a molecular weight of 371.95 g/mol. Its IUPAC name is 1,2-dibromo-4,5-difluoro-3-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1,2-dibromo-4,5-difluoro-3-(trifluoromethylsulfanyl)benzene
PubChem CID166641379
Molecular FormulaC7HBr2F5S
Molecular Weight371.95 g/mol
Exact Mass369.81
IUPAC Name1,2-dibromo-4,5-difluoro-3-(trifluoromethylsulfanyl)benzene
SMILESFc1cc(Br)c(Br)c(SC(F)(F)F)c1F
InChIInChI=1S/C7HBr2F5S/c8-2-1-3(10)5(11)6(4(2)9)15-7(12,13)14/h1H
InChIKeyAVQJBYLKHVQPAQ-UHFFFAOYSA-N
XLogP5.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.95
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dibromo-4,5-difluoro-3-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1,2-dibromo-4,5-difluoro-3-(trifluoromethylsulfanyl)benzene (CID 166641379) is 1,2-dibromo-4,5-difluoro-3-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1,2-dibromo-4,5-difluoro-3-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1,2-dibromo-4,5-difluoro-3-(trifluoromethylsulfanyl)benzene is Fc1cc(Br)c(Br)c(SC(F)(F)F)c1F.
What is the InChIKey of 1,2-dibromo-4,5-difluoro-3-(trifluoromethylsulfanyl)benzene?
The InChIKey is AVQJBYLKHVQPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HBr2F5S/c8-2-1-3(10)5(11)6(4(2)9)15-7(12,13)14/h1H.
What are the key properties of 1,2-dibromo-4,5-difluoro-3-(trifluoromethylsulfanyl)benzene?
1,2-dibromo-4,5-difluoro-3-(trifluoromethylsulfanyl)benzene has a molecular weight of 371.95 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromo-4,5-difluoro-3-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 166641379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).