3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane

C12H10F13IO — CID 11124432

IUPAC3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1COCC1CI
InChIInChI=1S/C12H10F13IO/c13-7(14,1-5-3-27-4-6(5)2-26)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h5-6H,1-4H2
InChIKeyIGOCLIKPGVCTMK-UHFFFAOYSA-N
MW544.09 g/mol
LogP5.81
Rot. Bonds7

About 3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane

3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane (PubChem CID 11124432) has the molecular formula C12H10F13IO and a molecular weight of 544.09 g/mol. Its IUPAC name is 3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane.

Molecular Properties

Compound Name3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane
PubChem CID11124432
Molecular FormulaC12H10F13IO
Molecular Weight544.09 g/mol
Exact Mass543.96
IUPAC Name3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1COCC1CI
InChIInChI=1S/C12H10F13IO/c13-7(14,1-5-3-27-4-6(5)2-26)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h5-6H,1-4H2
InChIKeyIGOCLIKPGVCTMK-UHFFFAOYSA-N
XLogP5.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.09
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane 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 3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane?
The IUPAC name of 3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane (CID 11124432) is 3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane.
What is the SMILES notation for 3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane?
The canonical SMILES for 3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1COCC1CI.
What is the InChIKey of 3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane?
The InChIKey is IGOCLIKPGVCTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F13IO/c13-7(14,1-5-3-27-4-6(5)2-26)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h5-6H,1-4H2.
What are the key properties of 3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane?
3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane has a molecular weight of 544.09 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane is sourced from PubChem (CID 11124432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).