3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-iodooxane

C13H8F17IO — CID 10416562

IUPAC3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-iodooxane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CCCOC1I
InChIInChI=1S/C13H8F17IO/c14-6(15,4-2-1-3-32-5(4)31)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h4-5H,1-3H2
InChIKeySYGQRAWEAURBSG-UHFFFAOYSA-N
MW630.08 g/mol
LogP7.18
Rot. Bonds7

About 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-iodooxane

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-iodooxane (PubChem CID 10416562) has the molecular formula C13H8F17IO and a molecular weight of 630.08 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-iodooxane.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-iodooxane
PubChem CID10416562
Molecular FormulaC13H8F17IO
Molecular Weight630.08 g/mol
Exact Mass629.93
IUPAC Name3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-iodooxane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CCCOC1I
InChIInChI=1S/C13H8F17IO/c14-6(15,4-2-1-3-32-5(4)31)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h4-5H,1-3H2
InChIKeySYGQRAWEAURBSG-UHFFFAOYSA-N
XLogP7.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.08
LogP ≤ 57.18
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
2,3,3,4,4,5,5,6-Octafluoro-2-(3-methylbutyl)oxane
CID 90188181
1-[4,5,5,6,6,6-Hexafluoro-2-iodo-4-(trifluoromethyl)hexoxy]octane
CID 140292494
2,3,3-Trifluoro-4-methyl-2-propyloxane
CID 158179127
3-Ethyl-1,1,2,2,4,5,5,6,6,7,8,8-dodecafluoro-1-(1-fluoroethoxy)octane
CID 169755217
(3S,4R)-3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane
CID 11027974
3-(Iodomethyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)oxolane
CID 13794528
(3R,4S)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-(iodomethyl)oxolane
CID 97291068
(3S,4S)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-(iodomethyl)oxolane
CID 97291069
(3R,4R)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-(iodomethyl)oxolane
CID 97291070
(3S,4R)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-(iodomethyl)oxolane
CID 97291071

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-iodooxane?
The IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-iodooxane (CID 10416562) is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-iodooxane.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-iodooxane?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-iodooxane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CCCOC1I.
What is the InChIKey of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-iodooxane?
The InChIKey is SYGQRAWEAURBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F17IO/c14-6(15,4-2-1-3-32-5(4)31)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h4-5H,1-3H2.
What are the key properties of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-iodooxane?
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-iodooxane has a molecular weight of 630.08 g/mol, XLogP of 7.18, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-iodooxane is sourced from PubChem (CID 10416562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).