5-iodo-1-methyl-4-propan-2-yl-2-[[2-(trifluoromethoxy)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane

C18H22F3IO3 — CID 172571482

IUPAC5-iodo-1-methyl-4-propan-2-yl-2-[[2-(trifluoromethoxy)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)C12CC(OCc3ccccc3OC(F)(F)F)C(C)(CC1I)O2
InChIInChI=1S/C18H22F3IO3/c1-11(2)17-9-15(16(3,25-17)8-14(17)22)23-10-12-6-4-5-7-13(12)24-18(19,20)21/h4-7,11,14-15H,8-10H2,1-3H3
InChIKeyFORKERIWPWCFTB-UHFFFAOYSA-N
MW470.27 g/mol
LogP5.25
Rot. Bonds5

About 5-iodo-1-methyl-4-propan-2-yl-2-[[2-(trifluoromethoxy)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane

5-iodo-1-methyl-4-propan-2-yl-2-[[2-(trifluoromethoxy)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane (PubChem CID 172571482) has the molecular formula C18H22F3IO3 and a molecular weight of 470.27 g/mol. Its IUPAC name is 5-iodo-1-methyl-4-propan-2-yl-2-[[2-(trifluoromethoxy)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-iodo-1-methyl-4-propan-2-yl-2-[[2-(trifluoromethoxy)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane
PubChem CID172571482
Molecular FormulaC18H22F3IO3
Molecular Weight470.27 g/mol
Exact Mass470.06
IUPAC Name5-iodo-1-methyl-4-propan-2-yl-2-[[2-(trifluoromethoxy)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)C12CC(OCc3ccccc3OC(F)(F)F)C(C)(CC1I)O2
InChIInChI=1S/C18H22F3IO3/c1-11(2)17-9-15(16(3,25-17)8-14(17)22)23-10-12-6-4-5-7-13(12)24-18(19,20)21/h4-7,11,14-15H,8-10H2,1-3H3
InChIKeyFORKERIWPWCFTB-UHFFFAOYSA-N
XLogP5.25
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.27
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-1-methyl-4-propan-2-yl-2-[[2-(trifluoromethoxy)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of 5-iodo-1-methyl-4-propan-2-yl-2-[[2-(trifluoromethoxy)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane (CID 172571482) is 5-iodo-1-methyl-4-propan-2-yl-2-[[2-(trifluoromethoxy)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for 5-iodo-1-methyl-4-propan-2-yl-2-[[2-(trifluoromethoxy)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for 5-iodo-1-methyl-4-propan-2-yl-2-[[2-(trifluoromethoxy)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane is CC(C)C12CC(OCc3ccccc3OC(F)(F)F)C(C)(CC1I)O2.
What is the InChIKey of 5-iodo-1-methyl-4-propan-2-yl-2-[[2-(trifluoromethoxy)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane?
The InChIKey is FORKERIWPWCFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3IO3/c1-11(2)17-9-15(16(3,25-17)8-14(17)22)23-10-12-6-4-5-7-13(12)24-18(19,20)21/h4-7,11,14-15H,8-10H2,1-3H3.
What are the key properties of 5-iodo-1-methyl-4-propan-2-yl-2-[[2-(trifluoromethoxy)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane?
5-iodo-1-methyl-4-propan-2-yl-2-[[2-(trifluoromethoxy)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane has a molecular weight of 470.27 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1-methyl-4-propan-2-yl-2-[[2-(trifluoromethoxy)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 172571482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).