1,3-dichloro-2-[4-iodo-2-(trifluoromethyl)phenyl]benzene

C13H6Cl2F3I — CID 118994725

IUPAC1,3-dichloro-2-[4-iodo-2-(trifluoromethyl)phenyl]benzene
SMILESFC(F)(F)c1cc(I)ccc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C13H6Cl2F3I/c14-10-2-1-3-11(15)12(10)8-5-4-7(19)6-9(8)13(16,17)18/h1-6H
InChIKeyXSQNUWOYNBPAGL-UHFFFAOYSA-N
MW417.00 g/mol
LogP6.28
Rot. Bonds1

About 1,3-dichloro-2-[4-iodo-2-(trifluoromethyl)phenyl]benzene

1,3-dichloro-2-[4-iodo-2-(trifluoromethyl)phenyl]benzene (PubChem CID 118994725) has the molecular formula C13H6Cl2F3I and a molecular weight of 417.00 g/mol. Its IUPAC name is 1,3-dichloro-2-[4-iodo-2-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1,3-dichloro-2-[4-iodo-2-(trifluoromethyl)phenyl]benzene
PubChem CID118994725
Molecular FormulaC13H6Cl2F3I
Molecular Weight417.00 g/mol
Exact Mass415.88
IUPAC Name1,3-dichloro-2-[4-iodo-2-(trifluoromethyl)phenyl]benzene
SMILESFC(F)(F)c1cc(I)ccc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C13H6Cl2F3I/c14-10-2-1-3-11(15)12(10)8-5-4-7(19)6-9(8)13(16,17)18/h1-6H
InChIKeyXSQNUWOYNBPAGL-UHFFFAOYSA-N
XLogP6.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.00
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-[4-iodo-2-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1,3-dichloro-2-[4-iodo-2-(trifluoromethyl)phenyl]benzene (CID 118994725) is 1,3-dichloro-2-[4-iodo-2-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1,3-dichloro-2-[4-iodo-2-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1,3-dichloro-2-[4-iodo-2-(trifluoromethyl)phenyl]benzene is FC(F)(F)c1cc(I)ccc1-c1c(Cl)cccc1Cl.
What is the InChIKey of 1,3-dichloro-2-[4-iodo-2-(trifluoromethyl)phenyl]benzene?
The InChIKey is XSQNUWOYNBPAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2F3I/c14-10-2-1-3-11(15)12(10)8-5-4-7(19)6-9(8)13(16,17)18/h1-6H.
What are the key properties of 1,3-dichloro-2-[4-iodo-2-(trifluoromethyl)phenyl]benzene?
1,3-dichloro-2-[4-iodo-2-(trifluoromethyl)phenyl]benzene has a molecular weight of 417.00 g/mol, XLogP of 6.28, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-[4-iodo-2-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 118994725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).