2-iodo-1,4-bis(trifluoromethyl)-3-(trifluoromethylsulfanyl)benzene

C9H2F9IS — CID 134638493

IUPAC2-iodo-1,4-bis(trifluoromethyl)-3-(trifluoromethylsulfanyl)benzene
SMILESFC(F)(F)Sc1c(C(F)(F)F)ccc(C(F)(F)F)c1I
InChIInChI=1S/C9H2F9IS/c10-7(11,12)3-1-2-4(8(13,14)15)6(5(3)19)20-9(16,17)18/h1-2H
InChIKeyAIRNJBQIQWVQBF-UHFFFAOYSA-N
MW440.07 g/mol
LogP5.94
Rot. Bonds1

About 2-iodo-1,4-bis(trifluoromethyl)-3-(trifluoromethylsulfanyl)benzene

2-iodo-1,4-bis(trifluoromethyl)-3-(trifluoromethylsulfanyl)benzene (PubChem CID 134638493) has the molecular formula C9H2F9IS and a molecular weight of 440.07 g/mol. Its IUPAC name is 2-iodo-1,4-bis(trifluoromethyl)-3-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name2-iodo-1,4-bis(trifluoromethyl)-3-(trifluoromethylsulfanyl)benzene
PubChem CID134638493
Molecular FormulaC9H2F9IS
Molecular Weight440.07 g/mol
Exact Mass439.88
IUPAC Name2-iodo-1,4-bis(trifluoromethyl)-3-(trifluoromethylsulfanyl)benzene
SMILESFC(F)(F)Sc1c(C(F)(F)F)ccc(C(F)(F)F)c1I
InChIInChI=1S/C9H2F9IS/c10-7(11,12)3-1-2-4(8(13,14)15)6(5(3)19)20-9(16,17)18/h1-2H
InChIKeyAIRNJBQIQWVQBF-UHFFFAOYSA-N
XLogP5.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.07
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-1,4-bis(trifluoromethyl)-3-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 2-iodo-1,4-bis(trifluoromethyl)-3-(trifluoromethylsulfanyl)benzene (CID 134638493) is 2-iodo-1,4-bis(trifluoromethyl)-3-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 2-iodo-1,4-bis(trifluoromethyl)-3-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 2-iodo-1,4-bis(trifluoromethyl)-3-(trifluoromethylsulfanyl)benzene is FC(F)(F)Sc1c(C(F)(F)F)ccc(C(F)(F)F)c1I.
What is the InChIKey of 2-iodo-1,4-bis(trifluoromethyl)-3-(trifluoromethylsulfanyl)benzene?
The InChIKey is AIRNJBQIQWVQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2F9IS/c10-7(11,12)3-1-2-4(8(13,14)15)6(5(3)19)20-9(16,17)18/h1-2H.
What are the key properties of 2-iodo-1,4-bis(trifluoromethyl)-3-(trifluoromethylsulfanyl)benzene?
2-iodo-1,4-bis(trifluoromethyl)-3-(trifluoromethylsulfanyl)benzene has a molecular weight of 440.07 g/mol, XLogP of 5.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1,4-bis(trifluoromethyl)-3-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 134638493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).