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

C7HBr2F5S — CID 134615622

IUPAC1,4-dibromo-2,3-difluoro-5-(trifluoromethylsulfanyl)benzene
SMILESFc1c(Br)cc(SC(F)(F)F)c(Br)c1F
InChIInChI=1S/C7HBr2F5S/c8-2-1-3(15-7(12,13)14)4(9)6(11)5(2)10/h1H
InChIKeyJGNHAMZQAXDNJD-UHFFFAOYSA-N
MW371.95 g/mol
LogP5.10
Rot. Bonds1

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

1,4-dibromo-2,3-difluoro-5-(trifluoromethylsulfanyl)benzene (PubChem CID 134615622) has the molecular formula C7HBr2F5S and a molecular weight of 371.95 g/mol. Its IUPAC name is 1,4-dibromo-2,3-difluoro-5-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1,4-dibromo-2,3-difluoro-5-(trifluoromethylsulfanyl)benzene
PubChem CID134615622
Molecular FormulaC7HBr2F5S
Molecular Weight371.95 g/mol
Exact Mass369.81
IUPAC Name1,4-dibromo-2,3-difluoro-5-(trifluoromethylsulfanyl)benzene
SMILESFc1c(Br)cc(SC(F)(F)F)c(Br)c1F
InChIInChI=1S/C7HBr2F5S/c8-2-1-3(15-7(12,13)14)4(9)6(11)5(2)10/h1H
InChIKeyJGNHAMZQAXDNJD-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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-Bromo-3-[(trifluoromethyl)sulfanyl]benzene
CID 2736361
1,4-Dibromo-2-(methylthio)benzene
CID 16094251
1-Bromo-2-((trifluoromethyl)thio)benzene
CID 2779338
(2-Bromophenyl)(difluoromethyl)sulfane
CID 70519919
1-Bromo-2-[bromo(difluoro)methyl]sulfanylbenzene
CID 121461358
1,3-Dibromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)benzene
CID 23123877
1-Bromo-2-fluoro-3-[(trifluoromethyl)thio]benzene
CID 57448068
3,6-Dibromo-2-fluorobenzenethiol
CID 59243863
Benzene, 2-bromo-1-fluoro-4-[(trifluoromethyl)thio]-
CID 86721064
1-Bromo-5-(5-bromo-2,4-difluorophenyl)sulfanyl-2,4-difluorobenzene
CID 88121342
(2-Bromo-4,5-difluorophenyl)(methyl)sulfane
CID 90384264
3-(Difluoromethylthio)bromobenzene
CID 90424696

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2,3-difluoro-5-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1,4-dibromo-2,3-difluoro-5-(trifluoromethylsulfanyl)benzene (CID 134615622) is 1,4-dibromo-2,3-difluoro-5-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1,4-dibromo-2,3-difluoro-5-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1,4-dibromo-2,3-difluoro-5-(trifluoromethylsulfanyl)benzene is Fc1c(Br)cc(SC(F)(F)F)c(Br)c1F.
What is the InChIKey of 1,4-dibromo-2,3-difluoro-5-(trifluoromethylsulfanyl)benzene?
The InChIKey is JGNHAMZQAXDNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HBr2F5S/c8-2-1-3(15-7(12,13)14)4(9)6(11)5(2)10/h1H.
What are the key properties of 1,4-dibromo-2,3-difluoro-5-(trifluoromethylsulfanyl)benzene?
1,4-dibromo-2,3-difluoro-5-(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 1,4-dibromo-2,3-difluoro-5-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 134615622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).