1-(fluoromethyl)-4-[4-(fluoromethyl)-2-iodo-3-(methoxymethyl)phenoxy]-3-iodo-2-(methoxymethyl)benzene

C18H18F2I2O3 — CID 141157489

IUPAC1-(fluoromethyl)-4-[4-(fluoromethyl)-2-iodo-3-(methoxymethyl)phenoxy]-3-iodo-2-(methoxymethyl)benzene
SMILESCOCc1c(CF)ccc(Oc2ccc(CF)c(COC)c2I)c1I
InChIInChI=1S/C18H18F2I2O3/c1-23-9-13-11(7-19)3-5-15(17(13)21)25-16-6-4-12(8-20)14(10-24-2)18(16)22/h3-6H,7-10H2,1-2H3
InChIKeyVZPMKMCLXGRLDM-UHFFFAOYSA-N
MW574.14 g/mol
LogP5.92
Rot. Bonds8

About 1-(fluoromethyl)-4-[4-(fluoromethyl)-2-iodo-3-(methoxymethyl)phenoxy]-3-iodo-2-(methoxymethyl)benzene

1-(fluoromethyl)-4-[4-(fluoromethyl)-2-iodo-3-(methoxymethyl)phenoxy]-3-iodo-2-(methoxymethyl)benzene (PubChem CID 141157489) has the molecular formula C18H18F2I2O3 and a molecular weight of 574.14 g/mol. Its IUPAC name is 1-(fluoromethyl)-4-[4-(fluoromethyl)-2-iodo-3-(methoxymethyl)phenoxy]-3-iodo-2-(methoxymethyl)benzene.

Molecular Properties

Compound Name1-(fluoromethyl)-4-[4-(fluoromethyl)-2-iodo-3-(methoxymethyl)phenoxy]-3-iodo-2-(methoxymethyl)benzene
PubChem CID141157489
Molecular FormulaC18H18F2I2O3
Molecular Weight574.14 g/mol
Exact Mass573.93
IUPAC Name1-(fluoromethyl)-4-[4-(fluoromethyl)-2-iodo-3-(methoxymethyl)phenoxy]-3-iodo-2-(methoxymethyl)benzene
SMILESCOCc1c(CF)ccc(Oc2ccc(CF)c(COC)c2I)c1I
InChIInChI=1S/C18H18F2I2O3/c1-23-9-13-11(7-19)3-5-15(17(13)21)25-16-6-4-12(8-20)14(10-24-2)18(16)22/h3-6H,7-10H2,1-2H3
InChIKeyVZPMKMCLXGRLDM-UHFFFAOYSA-N
XLogP5.92
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.14
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(fluoromethyl)-4-[4-(fluoromethyl)-2-iodo-3-(methoxymethyl)phenoxy]-3-iodo-2-(methoxymethyl)benzene?
The IUPAC name of 1-(fluoromethyl)-4-[4-(fluoromethyl)-2-iodo-3-(methoxymethyl)phenoxy]-3-iodo-2-(methoxymethyl)benzene (CID 141157489) is 1-(fluoromethyl)-4-[4-(fluoromethyl)-2-iodo-3-(methoxymethyl)phenoxy]-3-iodo-2-(methoxymethyl)benzene.
What is the SMILES notation for 1-(fluoromethyl)-4-[4-(fluoromethyl)-2-iodo-3-(methoxymethyl)phenoxy]-3-iodo-2-(methoxymethyl)benzene?
The canonical SMILES for 1-(fluoromethyl)-4-[4-(fluoromethyl)-2-iodo-3-(methoxymethyl)phenoxy]-3-iodo-2-(methoxymethyl)benzene is COCc1c(CF)ccc(Oc2ccc(CF)c(COC)c2I)c1I.
What is the InChIKey of 1-(fluoromethyl)-4-[4-(fluoromethyl)-2-iodo-3-(methoxymethyl)phenoxy]-3-iodo-2-(methoxymethyl)benzene?
The InChIKey is VZPMKMCLXGRLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2I2O3/c1-23-9-13-11(7-19)3-5-15(17(13)21)25-16-6-4-12(8-20)14(10-24-2)18(16)22/h3-6H,7-10H2,1-2H3.
What are the key properties of 1-(fluoromethyl)-4-[4-(fluoromethyl)-2-iodo-3-(methoxymethyl)phenoxy]-3-iodo-2-(methoxymethyl)benzene?
1-(fluoromethyl)-4-[4-(fluoromethyl)-2-iodo-3-(methoxymethyl)phenoxy]-3-iodo-2-(methoxymethyl)benzene has a molecular weight of 574.14 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(fluoromethyl)-4-[4-(fluoromethyl)-2-iodo-3-(methoxymethyl)phenoxy]-3-iodo-2-(methoxymethyl)benzene is sourced from PubChem (CID 141157489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).