2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-octadecafluoro-9-methyldecyl)oxirane

C13H8F18O — CID 18702684

IUPAC2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-octadecafluoro-9-methyldecyl)oxirane
SMILESCC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1
InChIInChI=1S/C13H8F18O/c1-5(14,13(29,30)31)7(17,18)9(21,22)11(25,26)12(27,28)10(23,24)8(19,20)6(15,16)2-4-3-32-4/h4H,2-3H2,1H3
InChIKeyAPDNRBAXOFZADC-UHFFFAOYSA-N
MW522.17 g/mol
LogP6.51
Rot. Bonds9

About 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-octadecafluoro-9-methyldecyl)oxirane

2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-octadecafluoro-9-methyldecyl)oxirane (PubChem CID 18702684) has the molecular formula C13H8F18O and a molecular weight of 522.17 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-octadecafluoro-9-methyldecyl)oxirane.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-octadecafluoro-9-methyldecyl)oxirane
PubChem CID18702684
Molecular FormulaC13H8F18O
Molecular Weight522.17 g/mol
Exact Mass522.03
IUPAC Name2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-octadecafluoro-9-methyldecyl)oxirane
SMILESCC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1
InChIInChI=1S/C13H8F18O/c1-5(14,13(29,30)31)7(17,18)9(21,22)11(25,26)12(27,28)10(23,24)8(19,20)6(15,16)2-4-3-32-4/h4H,2-3H2,1H3
InChIKeyAPDNRBAXOFZADC-UHFFFAOYSA-N
XLogP6.51
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.17
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2,2,3,3,4,4,5,5,6,6,7,7,8,9,9,9-Hexadecafluoro-8-(trifluoromethyl)nonyl)oxirane
CID 2776238
2-[2,2,3,3,4,5,5,5-Octafluoro-4-(trifluoromethyl)pentyl]oxirane
CID 2776200
2-[2,2,3,3,4,4,5,5,6,7,7,7-Dodecafluoro-6-(trifluoromethyl)heptyl]oxirane
CID 2776230
(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-Icosafluoro-10-(trifluoromethyl)undecyl)oxirane
CID 4438230
[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-Tetracosafluoro-12-(trifluoromethyl)tridecyl]oxirane
CID 5743510
Perfluorohexylethyl dimethylbutyl ether
CID 10874009
(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-Octacosafluoro-14-(trifluoromethyl)pentadecyl)oxirane
CID 103864
[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,17,17,17-Dotriacontafluoro-16-(trifluoromethyl)heptadecyl]oxirane
CID 5743511
(Perfluoro-n-octyl)methyl oxirane
CID 85561887
2-(2,2,3,3,4,5,5,5-Octafluoro-4-methylpentyl)oxirane
CID 18318782
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-7-(2-methylpentan-2-yloxy)octane
CID 18377165
2-(2,2,3,3,4,4,5,6,6,6-Decafluoro-5-methylhexyl)oxirane
CID 18702670

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-octadecafluoro-9-methyldecyl)oxirane?
The IUPAC name of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-octadecafluoro-9-methyldecyl)oxirane (CID 18702684) is 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-octadecafluoro-9-methyldecyl)oxirane.
What is the SMILES notation for 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-octadecafluoro-9-methyldecyl)oxirane?
The canonical SMILES for 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-octadecafluoro-9-methyldecyl)oxirane is CC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1.
What is the InChIKey of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-octadecafluoro-9-methyldecyl)oxirane?
The InChIKey is APDNRBAXOFZADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F18O/c1-5(14,13(29,30)31)7(17,18)9(21,22)11(25,26)12(27,28)10(23,24)8(19,20)6(15,16)2-4-3-32-4/h4H,2-3H2,1H3.
What are the key properties of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-octadecafluoro-9-methyldecyl)oxirane?
2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-octadecafluoro-9-methyldecyl)oxirane has a molecular weight of 522.17 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-octadecafluoro-9-methyldecyl)oxirane is sourced from PubChem (CID 18702684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).