1,2,3-trifluoro-5-(3-iodo-4-methylphenyl)benzene

C13H8F3I — CID 70892053

IUPAC1,2,3-trifluoro-5-(3-iodo-4-methylphenyl)benzene
SMILESCc1ccc(-c2cc(F)c(F)c(F)c2)cc1I
InChIInChI=1S/C13H8F3I/c1-7-2-3-8(6-12(7)17)9-4-10(14)13(16)11(15)5-9/h2-6H,1H3
InChIKeyFWBZHOMHCZBGOX-UHFFFAOYSA-N
MW348.11 g/mol
LogP4.68
Rot. Bonds1

About 1,2,3-trifluoro-5-(3-iodo-4-methylphenyl)benzene

1,2,3-trifluoro-5-(3-iodo-4-methylphenyl)benzene (PubChem CID 70892053) has the molecular formula C13H8F3I and a molecular weight of 348.11 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-(3-iodo-4-methylphenyl)benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-(3-iodo-4-methylphenyl)benzene
PubChem CID70892053
Molecular FormulaC13H8F3I
Molecular Weight348.11 g/mol
Exact Mass347.96
IUPAC Name1,2,3-trifluoro-5-(3-iodo-4-methylphenyl)benzene
SMILESCc1ccc(-c2cc(F)c(F)c(F)c2)cc1I
InChIInChI=1S/C13H8F3I/c1-7-2-3-8(6-12(7)17)9-4-10(14)13(16)11(15)5-9/h2-6H,1H3
InChIKeyFWBZHOMHCZBGOX-UHFFFAOYSA-N
XLogP4.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.11
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-(3-iodo-4-methylphenyl)benzene?
The IUPAC name of 1,2,3-trifluoro-5-(3-iodo-4-methylphenyl)benzene (CID 70892053) is 1,2,3-trifluoro-5-(3-iodo-4-methylphenyl)benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-(3-iodo-4-methylphenyl)benzene?
The canonical SMILES for 1,2,3-trifluoro-5-(3-iodo-4-methylphenyl)benzene is Cc1ccc(-c2cc(F)c(F)c(F)c2)cc1I.
What is the InChIKey of 1,2,3-trifluoro-5-(3-iodo-4-methylphenyl)benzene?
The InChIKey is FWBZHOMHCZBGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3I/c1-7-2-3-8(6-12(7)17)9-4-10(14)13(16)11(15)5-9/h2-6H,1H3.
What are the key properties of 1,2,3-trifluoro-5-(3-iodo-4-methylphenyl)benzene?
1,2,3-trifluoro-5-(3-iodo-4-methylphenyl)benzene has a molecular weight of 348.11 g/mol, XLogP of 4.68, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-(3-iodo-4-methylphenyl)benzene is sourced from PubChem (CID 70892053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).