2,4-difluoro-1-(4-iodo-5-methylcyclohexa-2,4-dien-1-yl)benzene

C13H11F2I — CID 71021524

IUPAC2,4-difluoro-1-(4-iodo-5-methylcyclohexa-2,4-dien-1-yl)benzene
SMILESCC1=C(I)C=CC(c2ccc(F)cc2F)C1
InChIInChI=1S/C13H11F2I/c1-8-6-9(2-5-13(8)16)11-4-3-10(14)7-12(11)15/h2-5,7,9H,6H2,1H3
InChIKeyKICNSILLPKRVPJ-UHFFFAOYSA-N
MW332.13 g/mol
LogP4.72
Rot. Bonds1

About 2,4-difluoro-1-(4-iodo-5-methylcyclohexa-2,4-dien-1-yl)benzene

2,4-difluoro-1-(4-iodo-5-methylcyclohexa-2,4-dien-1-yl)benzene (PubChem CID 71021524) has the molecular formula C13H11F2I and a molecular weight of 332.13 g/mol. Its IUPAC name is 2,4-difluoro-1-(4-iodo-5-methylcyclohexa-2,4-dien-1-yl)benzene.

Molecular Properties

Compound Name2,4-difluoro-1-(4-iodo-5-methylcyclohexa-2,4-dien-1-yl)benzene
PubChem CID71021524
Molecular FormulaC13H11F2I
Molecular Weight332.13 g/mol
Exact Mass331.99
IUPAC Name2,4-difluoro-1-(4-iodo-5-methylcyclohexa-2,4-dien-1-yl)benzene
SMILESCC1=C(I)C=CC(c2ccc(F)cc2F)C1
InChIInChI=1S/C13H11F2I/c1-8-6-9(2-5-13(8)16)11-4-3-10(14)7-12(11)15/h2-5,7,9H,6H2,1H3
InChIKeyKICNSILLPKRVPJ-UHFFFAOYSA-N
XLogP4.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.13
LogP ≤ 54.72
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 2,4-difluoro-1-(4-iodo-5-methylcyclohexa-2,4-dien-1-yl)benzene?
The IUPAC name of 2,4-difluoro-1-(4-iodo-5-methylcyclohexa-2,4-dien-1-yl)benzene (CID 71021524) is 2,4-difluoro-1-(4-iodo-5-methylcyclohexa-2,4-dien-1-yl)benzene.
What is the SMILES notation for 2,4-difluoro-1-(4-iodo-5-methylcyclohexa-2,4-dien-1-yl)benzene?
The canonical SMILES for 2,4-difluoro-1-(4-iodo-5-methylcyclohexa-2,4-dien-1-yl)benzene is CC1=C(I)C=CC(c2ccc(F)cc2F)C1.
What is the InChIKey of 2,4-difluoro-1-(4-iodo-5-methylcyclohexa-2,4-dien-1-yl)benzene?
The InChIKey is KICNSILLPKRVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2I/c1-8-6-9(2-5-13(8)16)11-4-3-10(14)7-12(11)15/h2-5,7,9H,6H2,1H3.
What are the key properties of 2,4-difluoro-1-(4-iodo-5-methylcyclohexa-2,4-dien-1-yl)benzene?
2,4-difluoro-1-(4-iodo-5-methylcyclohexa-2,4-dien-1-yl)benzene has a molecular weight of 332.13 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-1-(4-iodo-5-methylcyclohexa-2,4-dien-1-yl)benzene is sourced from PubChem (CID 71021524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).