1,3-dichloro-4-fluoro-2-(trifluoromethylsulfanyl)benzene

C7H2Cl2F4S — CID 131143639

IUPAC1,3-dichloro-4-fluoro-2-(trifluoromethylsulfanyl)benzene
SMILESFc1ccc(Cl)c(SC(F)(F)F)c1Cl
InChIInChI=1S/C7H2Cl2F4S/c8-3-1-2-4(10)5(9)6(3)14-7(11,12)13/h1-2H
InChIKeyCQKMPYAIOXIRHN-UHFFFAOYSA-N
MW265.06 g/mol
LogP4.74
Rot. Bonds1

About 1,3-dichloro-4-fluoro-2-(trifluoromethylsulfanyl)benzene

1,3-dichloro-4-fluoro-2-(trifluoromethylsulfanyl)benzene (PubChem CID 131143639) has the molecular formula C7H2Cl2F4S and a molecular weight of 265.06 g/mol. Its IUPAC name is 1,3-dichloro-4-fluoro-2-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1,3-dichloro-4-fluoro-2-(trifluoromethylsulfanyl)benzene
PubChem CID131143639
Molecular FormulaC7H2Cl2F4S
Molecular Weight265.06 g/mol
Exact Mass263.92
IUPAC Name1,3-dichloro-4-fluoro-2-(trifluoromethylsulfanyl)benzene
SMILESFc1ccc(Cl)c(SC(F)(F)F)c1Cl
InChIInChI=1S/C7H2Cl2F4S/c8-3-1-2-4(10)5(9)6(3)14-7(11,12)13/h1-2H
InChIKeyCQKMPYAIOXIRHN-UHFFFAOYSA-N
XLogP4.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.06
LogP ≤ 54.74
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 1,3-dichloro-4-fluoro-2-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1,3-dichloro-4-fluoro-2-(trifluoromethylsulfanyl)benzene (CID 131143639) is 1,3-dichloro-4-fluoro-2-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1,3-dichloro-4-fluoro-2-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1,3-dichloro-4-fluoro-2-(trifluoromethylsulfanyl)benzene is Fc1ccc(Cl)c(SC(F)(F)F)c1Cl.
What is the InChIKey of 1,3-dichloro-4-fluoro-2-(trifluoromethylsulfanyl)benzene?
The InChIKey is CQKMPYAIOXIRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Cl2F4S/c8-3-1-2-4(10)5(9)6(3)14-7(11,12)13/h1-2H.
What are the key properties of 1,3-dichloro-4-fluoro-2-(trifluoromethylsulfanyl)benzene?
1,3-dichloro-4-fluoro-2-(trifluoromethylsulfanyl)benzene has a molecular weight of 265.06 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-4-fluoro-2-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 131143639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).