4-(bromomethyl)-4-[(2,4,6-triiodophenoxy)methyl]oxane

C13H14BrI3O2 — CID 65004481

IUPAC4-(bromomethyl)-4-[(2,4,6-triiodophenoxy)methyl]oxane
SMILESBrCC1(COc2c(I)cc(I)cc2I)CCOCC1
InChIInChI=1S/C13H14BrI3O2/c14-7-13(1-3-18-4-2-13)8-19-12-10(16)5-9(15)6-11(12)17/h5-6H,1-4,7-8H2
InChIKeyYYPMDEPKNUOFLY-UHFFFAOYSA-N
MW662.87 g/mol
LogP5.07
Rot. Bonds4

About 4-(bromomethyl)-4-[(2,4,6-triiodophenoxy)methyl]oxane

4-(bromomethyl)-4-[(2,4,6-triiodophenoxy)methyl]oxane (PubChem CID 65004481) has the molecular formula C13H14BrI3O2 and a molecular weight of 662.87 g/mol. Its IUPAC name is 4-(bromomethyl)-4-[(2,4,6-triiodophenoxy)methyl]oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-[(2,4,6-triiodophenoxy)methyl]oxane
PubChem CID65004481
Molecular FormulaC13H14BrI3O2
Molecular Weight662.87 g/mol
Exact Mass661.73
IUPAC Name4-(bromomethyl)-4-[(2,4,6-triiodophenoxy)methyl]oxane
SMILESBrCC1(COc2c(I)cc(I)cc2I)CCOCC1
InChIInChI=1S/C13H14BrI3O2/c14-7-13(1-3-18-4-2-13)8-19-12-10(16)5-9(15)6-11(12)17/h5-6H,1-4,7-8H2
InChIKeyYYPMDEPKNUOFLY-UHFFFAOYSA-N
XLogP5.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.87
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-4-[(4-methylsulfanylphenoxy)methyl]oxane
CID 65004434
4-(bromomethyl)-4-[(2-ethylphenoxy)methyl]oxane
CID 65004786
4-(bromomethyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]oxane
CID 65004885
4-(bromomethyl)-4-[(2,3-difluorophenoxy)methyl]oxane
CID 65004281
4-(bromomethyl)-4-[(2-methylsulfanylphenoxy)methyl]oxane
CID 65004385
1-[4-[[4-(bromomethyl)oxan-4-yl]methoxy]phenyl]ethanone
CID 65004372
1-[[1-(bromomethyl)cyclopropyl]methoxy]-3-iodobenzene
CID 65008691
4-(bromomethyl)-4-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]oxane
CID 65004732
4-(bromomethyl)-4-(propan-2-yloxymethyl)oxane
CID 65004630
1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]phenyl]ethanone
CID 65004785
1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]-4-fluorophenyl]ethanone
CID 65004282
2-[[1-(bromomethyl)cyclopropyl]methoxy]-5-chloro-1,3-dimethylbenzene
CID 65008475

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-[(2,4,6-triiodophenoxy)methyl]oxane?
The IUPAC name of 4-(bromomethyl)-4-[(2,4,6-triiodophenoxy)methyl]oxane (CID 65004481) is 4-(bromomethyl)-4-[(2,4,6-triiodophenoxy)methyl]oxane.
What is the SMILES notation for 4-(bromomethyl)-4-[(2,4,6-triiodophenoxy)methyl]oxane?
The canonical SMILES for 4-(bromomethyl)-4-[(2,4,6-triiodophenoxy)methyl]oxane is BrCC1(COc2c(I)cc(I)cc2I)CCOCC1.
What is the InChIKey of 4-(bromomethyl)-4-[(2,4,6-triiodophenoxy)methyl]oxane?
The InChIKey is YYPMDEPKNUOFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrI3O2/c14-7-13(1-3-18-4-2-13)8-19-12-10(16)5-9(15)6-11(12)17/h5-6H,1-4,7-8H2.
What are the key properties of 4-(bromomethyl)-4-[(2,4,6-triiodophenoxy)methyl]oxane?
4-(bromomethyl)-4-[(2,4,6-triiodophenoxy)methyl]oxane has a molecular weight of 662.87 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-[(2,4,6-triiodophenoxy)methyl]oxane is sourced from PubChem (CID 65004481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).