1,2,4-trichloro-3-(4-fluoro-3-iodophenyl)benzene

C12H5Cl3FI — CID 118804732

IUPAC1,2,4-trichloro-3-(4-fluoro-3-iodophenyl)benzene
SMILESFc1ccc(-c2c(Cl)ccc(Cl)c2Cl)cc1I
InChIInChI=1S/C12H5Cl3FI/c13-7-2-3-8(14)12(15)11(7)6-1-4-9(16)10(17)5-6/h1-5H
InChIKeyIYYCVIOPOIPYAH-UHFFFAOYSA-N
MW401.43 g/mol
LogP6.06
Rot. Bonds1

About 1,2,4-trichloro-3-(4-fluoro-3-iodophenyl)benzene

1,2,4-trichloro-3-(4-fluoro-3-iodophenyl)benzene (PubChem CID 118804732) has the molecular formula C12H5Cl3FI and a molecular weight of 401.43 g/mol. Its IUPAC name is 1,2,4-trichloro-3-(4-fluoro-3-iodophenyl)benzene.

Molecular Properties

Compound Name1,2,4-trichloro-3-(4-fluoro-3-iodophenyl)benzene
PubChem CID118804732
Molecular FormulaC12H5Cl3FI
Molecular Weight401.43 g/mol
Exact Mass399.85
IUPAC Name1,2,4-trichloro-3-(4-fluoro-3-iodophenyl)benzene
SMILESFc1ccc(-c2c(Cl)ccc(Cl)c2Cl)cc1I
InChIInChI=1S/C12H5Cl3FI/c13-7-2-3-8(14)12(15)11(7)6-1-4-9(16)10(17)5-6/h1-5H
InChIKeyIYYCVIOPOIPYAH-UHFFFAOYSA-N
XLogP6.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.43
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1,2,4-trichloro-3-[3-(difluoromethyl)-4-fluorophenyl]benzene
CID 134622495
[3-chloro-5-(2,3,6-trichlorophenyl)phenyl]methanol
CID 134628956
1-fluoro-4-(2-fluorophenyl)-2-iodobenzene
CID 46313932
1,2,4-trichloro-3-[3-(trifluoromethyl)phenyl]benzene
CID 119011151
2-[2-chloro-5-(2,3,6-trichlorophenyl)phenyl]-2-hydroxyacetic acid
CID 134633847
1-chloro-2-(4-fluoro-3-methylphenyl)-3-methylbenzene
CID 66251813
1,2,4-trichloro-3-[3-(chloromethyl)-5-(trifluoromethyl)phenyl]benzene
CID 134622327
5-(2,3,6-trichlorophenyl)-1H-pyridin-2-one
CID 133092614
1,5-dichloro-2-fluoro-3-iodobenzene
CID 121228334
4-bromo-1-fluoro-2-iodobenzene
CID 2782750
1,5-dichloro-3-fluoro-2-iodobenzene
CID 50998607
1-chloro-2-fluoro-4-iodobenzene
CID 2736563

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trichloro-3-(4-fluoro-3-iodophenyl)benzene?
The IUPAC name of 1,2,4-trichloro-3-(4-fluoro-3-iodophenyl)benzene (CID 118804732) is 1,2,4-trichloro-3-(4-fluoro-3-iodophenyl)benzene.
What is the SMILES notation for 1,2,4-trichloro-3-(4-fluoro-3-iodophenyl)benzene?
The canonical SMILES for 1,2,4-trichloro-3-(4-fluoro-3-iodophenyl)benzene is Fc1ccc(-c2c(Cl)ccc(Cl)c2Cl)cc1I.
What is the InChIKey of 1,2,4-trichloro-3-(4-fluoro-3-iodophenyl)benzene?
The InChIKey is IYYCVIOPOIPYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl3FI/c13-7-2-3-8(14)12(15)11(7)6-1-4-9(16)10(17)5-6/h1-5H.
What are the key properties of 1,2,4-trichloro-3-(4-fluoro-3-iodophenyl)benzene?
1,2,4-trichloro-3-(4-fluoro-3-iodophenyl)benzene has a molecular weight of 401.43 g/mol, XLogP of 6.06, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trichloro-3-(4-fluoro-3-iodophenyl)benzene is sourced from PubChem (CID 118804732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).