1-chloro-4-(chloromethyl)-3-iodo-2-(trifluoromethyl)benzene

C8H4Cl2F3I — CID 70578657

IUPAC1-chloro-4-(chloromethyl)-3-iodo-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1c(Cl)ccc(CCl)c1I
InChIInChI=1S/C8H4Cl2F3I/c9-3-4-1-2-5(10)6(7(4)14)8(11,12)13/h1-2H,3H2
InChIKeyYMGBIBDFGOQNRA-UHFFFAOYSA-N
MW354.92 g/mol
LogP4.70
Rot. Bonds1

About 1-chloro-4-(chloromethyl)-3-iodo-2-(trifluoromethyl)benzene

1-chloro-4-(chloromethyl)-3-iodo-2-(trifluoromethyl)benzene (PubChem CID 70578657) has the molecular formula C8H4Cl2F3I and a molecular weight of 354.92 g/mol. Its IUPAC name is 1-chloro-4-(chloromethyl)-3-iodo-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(chloromethyl)-3-iodo-2-(trifluoromethyl)benzene
PubChem CID70578657
Molecular FormulaC8H4Cl2F3I
Molecular Weight354.92 g/mol
Exact Mass353.87
IUPAC Name1-chloro-4-(chloromethyl)-3-iodo-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1c(Cl)ccc(CCl)c1I
InChIInChI=1S/C8H4Cl2F3I/c9-3-4-1-2-5(10)6(7(4)14)8(11,12)13/h1-2H,3H2
InChIKeyYMGBIBDFGOQNRA-UHFFFAOYSA-N
XLogP4.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.92
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(chloromethyl)-3-iodo-2-(trifluoromethyl)benzene?
The IUPAC name of 1-chloro-4-(chloromethyl)-3-iodo-2-(trifluoromethyl)benzene (CID 70578657) is 1-chloro-4-(chloromethyl)-3-iodo-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-chloro-4-(chloromethyl)-3-iodo-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-chloro-4-(chloromethyl)-3-iodo-2-(trifluoromethyl)benzene is FC(F)(F)c1c(Cl)ccc(CCl)c1I.
What is the InChIKey of 1-chloro-4-(chloromethyl)-3-iodo-2-(trifluoromethyl)benzene?
The InChIKey is YMGBIBDFGOQNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2F3I/c9-3-4-1-2-5(10)6(7(4)14)8(11,12)13/h1-2H,3H2.
What are the key properties of 1-chloro-4-(chloromethyl)-3-iodo-2-(trifluoromethyl)benzene?
1-chloro-4-(chloromethyl)-3-iodo-2-(trifluoromethyl)benzene has a molecular weight of 354.92 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(chloromethyl)-3-iodo-2-(trifluoromethyl)benzene is sourced from PubChem (CID 70578657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).