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

C12H10F13IO — CID 11027974

IUPAC(3S,4R)-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+/m0/s1
InChIKeyIGOCLIKPGVCTMK-NTSWFWBYSA-N
MW544.09 g/mol
LogP5.81
Rot. Bonds7

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

(3S,4R)-3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane (PubChem CID 11027974) has the molecular formula C12H10F13IO and a molecular weight of 544.09 g/mol. Its IUPAC name is (3S,4R)-3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane.

Molecular Properties

Compound Name(3S,4R)-3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane
PubChem CID11027974
Molecular FormulaC12H10F13IO
Molecular Weight544.09 g/mol
Exact Mass543.96
IUPAC Name(3S,4R)-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+/m0/s1
InChIKeyIGOCLIKPGVCTMK-NTSWFWBYSA-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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Related Compounds

3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl)-4-(iodomethyl)oxolane
CID 2775160
3-(Iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane
CID 11124432
3-(5-Ethoxy-2,2,3,3-tetrafluoropentyl)-4-methyloxolane
CID 11778000
3-(2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptyl)-4-methyloxolane
CID 85267668
3-Methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane
CID 101115659
3-Methyl-4-(2,2,3,3,4,4,5,5-octafluoropentyl)oxolane
CID 101115660
3-Ethyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)oxolane
CID 89181081
3-Ethyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl)oxolane
CID 117878757
2-(1,1-Difluoro-2-iodopropyl)-3-(1,1-difluoro-2-methylpropyl)-2,3,4,4,5,5-hexafluorooxolane
CID 163891348
[1,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-1-(trifluoromethoxy)heptan-2-yl]cyclopentane
CID 173379710
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)-2-iodooxane
CID 10416562
(3S,4R)-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-4-methyloxolane
CID 10787143

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane?
The IUPAC name of (3S,4R)-3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane (CID 11027974) is (3S,4R)-3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane.
What is the SMILES notation for (3S,4R)-3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane?
The canonical SMILES for (3S,4R)-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 (3S,4R)-3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane?
The InChIKey is IGOCLIKPGVCTMK-NTSWFWBYSA-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+/m0/s1.
What are the key properties of (3S,4R)-3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane?
(3S,4R)-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 (3S,4R)-3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane is sourced from PubChem (CID 11027974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).