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

C12H10F13IO — CID 101190931

IUPAC(3R,4S)-3-(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)C[C@@H]1COC[C@@H]1CI
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/t5-,6+/m1/s1
InChIKeyIGOCLIKPGVCTMK-RITPCOANSA-N
MW544.09 g/mol
LogP5.81
Rot. Bonds7

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

(3R,4S)-3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane (PubChem CID 101190931) has the molecular formula C12H10F13IO and a molecular weight of 544.09 g/mol. Its IUPAC name is (3R,4S)-3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane.

Molecular Properties

Compound Name(3R,4S)-3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane
PubChem CID101190931
Molecular FormulaC12H10F13IO
Molecular Weight544.09 g/mol
Exact Mass543.96
IUPAC Name(3R,4S)-3-(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)C[C@@H]1COC[C@@H]1CI
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/t5-,6+/m1/s1
InChIKeyIGOCLIKPGVCTMK-RITPCOANSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane?
The IUPAC name of (3R,4S)-3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane (CID 101190931) is (3R,4S)-3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane.
What is the SMILES notation for (3R,4S)-3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane?
The canonical SMILES for (3R,4S)-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)C[C@@H]1COC[C@@H]1CI.
What is the InChIKey of (3R,4S)-3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane?
The InChIKey is IGOCLIKPGVCTMK-RITPCOANSA-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/t5-,6+/m1/s1.
What are the key properties of (3R,4S)-3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane?
(3R,4S)-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 (3R,4S)-3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane is sourced from PubChem (CID 101190931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).