3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-(iodomethyl)oxolane

C14H10F17IO — CID 2775160

IUPAC3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-(iodomethyl)oxolane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1COCC1CI
InChIInChI=1S/C14H10F17IO/c15-7(16,1-5-3-33-4-6(5)2-32)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h5-6H,1-4H2
InChIKeyQBAODHXWEYFWJU-UHFFFAOYSA-N
MW644.10 g/mol
LogP7.08
Rot. Bonds9

About 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-(iodomethyl)oxolane

3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-(iodomethyl)oxolane (PubChem CID 2775160) has the molecular formula C14H10F17IO and a molecular weight of 644.10 g/mol. Its IUPAC name is 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-(iodomethyl)oxolane.

Molecular Properties

Compound Name3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-(iodomethyl)oxolane
PubChem CID2775160
Molecular FormulaC14H10F17IO
Molecular Weight644.10 g/mol
Exact Mass643.95
IUPAC Name3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-(iodomethyl)oxolane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1COCC1CI
InChIInChI=1S/C14H10F17IO/c15-7(16,1-5-3-33-4-6(5)2-32)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h5-6H,1-4H2
InChIKeyQBAODHXWEYFWJU-UHFFFAOYSA-N
XLogP7.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.10
LogP ≤ 57.08
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-(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
(3S,4R)-3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane
CID 11027974

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-(iodomethyl)oxolane?
The IUPAC name of 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-(iodomethyl)oxolane (CID 2775160) is 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-(iodomethyl)oxolane.
What is the SMILES notation for 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-(iodomethyl)oxolane?
The canonical SMILES for 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-(iodomethyl)oxolane 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)CC1COCC1CI.
What is the InChIKey of 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-(iodomethyl)oxolane?
The InChIKey is QBAODHXWEYFWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F17IO/c15-7(16,1-5-3-33-4-6(5)2-32)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h5-6H,1-4H2.
What are the key properties of 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-(iodomethyl)oxolane?
3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-(iodomethyl)oxolane has a molecular weight of 644.10 g/mol, XLogP of 7.08, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-(iodomethyl)oxolane is sourced from PubChem (CID 2775160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).