1-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)-2-iodobenzene

C12H10F7IO — CID 156763741

IUPAC1-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)-2-iodobenzene
SMILESCOC(CC(F)(F)C(F)(F)C(F)(F)F)c1ccccc1I
InChIInChI=1S/C12H10F7IO/c1-21-9(7-4-2-3-5-8(7)20)6-10(13,14)11(15,16)12(17,18)19/h2-5,9H,6H2,1H3
InChIKeyXPMNEMSPPMUTQW-UHFFFAOYSA-N
MW430.10 g/mol
LogP5.20
Rot. Bonds5

About 1-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)-2-iodobenzene

1-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)-2-iodobenzene (PubChem CID 156763741) has the molecular formula C12H10F7IO and a molecular weight of 430.10 g/mol. Its IUPAC name is 1-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)-2-iodobenzene.

Molecular Properties

Compound Name1-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)-2-iodobenzene
PubChem CID156763741
Molecular FormulaC12H10F7IO
Molecular Weight430.10 g/mol
Exact Mass429.97
IUPAC Name1-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)-2-iodobenzene
SMILESCOC(CC(F)(F)C(F)(F)C(F)(F)F)c1ccccc1I
InChIInChI=1S/C12H10F7IO/c1-21-9(7-4-2-3-5-8(7)20)6-10(13,14)11(15,16)12(17,18)19/h2-5,9H,6H2,1H3
InChIKeyXPMNEMSPPMUTQW-UHFFFAOYSA-N
XLogP5.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.10
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)-2-iodobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)-2-iodobenzene?
The IUPAC name of 1-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)-2-iodobenzene (CID 156763741) is 1-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)-2-iodobenzene.
What is the SMILES notation for 1-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)-2-iodobenzene?
The canonical SMILES for 1-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)-2-iodobenzene is COC(CC(F)(F)C(F)(F)C(F)(F)F)c1ccccc1I.
What is the InChIKey of 1-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)-2-iodobenzene?
The InChIKey is XPMNEMSPPMUTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F7IO/c1-21-9(7-4-2-3-5-8(7)20)6-10(13,14)11(15,16)12(17,18)19/h2-5,9H,6H2,1H3.
What are the key properties of 1-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)-2-iodobenzene?
1-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)-2-iodobenzene has a molecular weight of 430.10 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)-2-iodobenzene is sourced from PubChem (CID 156763741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).