2-(2,2,3,3,4,4,5,5,6,7,7,8,8,9,9,9-hexadecafluoro-6-methylnonyl)oxirane

C12H8F16O — CID 19354534

IUPAC2-(2,2,3,3,4,4,5,5,6,7,7,8,8,9,9,9-hexadecafluoro-6-methylnonyl)oxirane
SMILESCC(F)(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1
InChIInChI=1S/C12H8F16O/c1-5(13,8(18,19)11(24,25)12(26,27)28)7(16,17)10(22,23)9(20,21)6(14,15)2-4-3-29-4/h4H,2-3H2,1H3
InChIKeyCVEBUTWNRQOZLP-UHFFFAOYSA-N
MW472.16 g/mol
LogP5.88
Rot. Bonds8

About 2-(2,2,3,3,4,4,5,5,6,7,7,8,8,9,9,9-hexadecafluoro-6-methylnonyl)oxirane

2-(2,2,3,3,4,4,5,5,6,7,7,8,8,9,9,9-hexadecafluoro-6-methylnonyl)oxirane (PubChem CID 19354534) has the molecular formula C12H8F16O and a molecular weight of 472.16 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,5,5,6,7,7,8,8,9,9,9-hexadecafluoro-6-methylnonyl)oxirane.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,5,5,6,7,7,8,8,9,9,9-hexadecafluoro-6-methylnonyl)oxirane
PubChem CID19354534
Molecular FormulaC12H8F16O
Molecular Weight472.16 g/mol
Exact Mass472.03
IUPAC Name2-(2,2,3,3,4,4,5,5,6,7,7,8,8,9,9,9-hexadecafluoro-6-methylnonyl)oxirane
SMILESCC(F)(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1
InChIInChI=1S/C12H8F16O/c1-5(13,8(18,19)11(24,25)12(26,27)28)7(16,17)10(22,23)9(20,21)6(14,15)2-4-3-29-4/h4H,2-3H2,1H3
InChIKeyCVEBUTWNRQOZLP-UHFFFAOYSA-N
XLogP5.88
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.16
LogP ≤ 55.88
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'}

Analyze 2-(2,2,3,3,4,4,5,5,6,7,7,8,8,9,9,9-hexadecafluoro-6-methylnonyl)oxirane with MolForge

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Related Compounds

2-[2,2,3,3,4,5,5,5-Octafluoro-4-(trifluoromethyl)pentyl]oxirane
CID 2776200
(2,2,3,3,4,4,5,5,6,6,7,7,8,9,9,9-Hexadecafluoro-8-(trifluoromethyl)nonyl)oxirane
CID 2776238
2-[2,2,3,3,4,4,5,5,6,7,7,7-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
2,2-Bis(trifluoromethyl)-1H,1H-heptafluoropentyl]oxirane
CID 14219998
(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
2-(2,2,3,3,4,4,5,6,6,6-Decafluoro-5-methylhexyl)oxirane
CID 18702670
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

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3,4,4,5,5,6,7,7,8,8,9,9,9-hexadecafluoro-6-methylnonyl)oxirane?
The IUPAC name of 2-(2,2,3,3,4,4,5,5,6,7,7,8,8,9,9,9-hexadecafluoro-6-methylnonyl)oxirane (CID 19354534) is 2-(2,2,3,3,4,4,5,5,6,7,7,8,8,9,9,9-hexadecafluoro-6-methylnonyl)oxirane.
What is the SMILES notation for 2-(2,2,3,3,4,4,5,5,6,7,7,8,8,9,9,9-hexadecafluoro-6-methylnonyl)oxirane?
The canonical SMILES for 2-(2,2,3,3,4,4,5,5,6,7,7,8,8,9,9,9-hexadecafluoro-6-methylnonyl)oxirane is CC(F)(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1.
What is the InChIKey of 2-(2,2,3,3,4,4,5,5,6,7,7,8,8,9,9,9-hexadecafluoro-6-methylnonyl)oxirane?
The InChIKey is CVEBUTWNRQOZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F16O/c1-5(13,8(18,19)11(24,25)12(26,27)28)7(16,17)10(22,23)9(20,21)6(14,15)2-4-3-29-4/h4H,2-3H2,1H3.
What are the key properties of 2-(2,2,3,3,4,4,5,5,6,7,7,8,8,9,9,9-hexadecafluoro-6-methylnonyl)oxirane?
2-(2,2,3,3,4,4,5,5,6,7,7,8,8,9,9,9-hexadecafluoro-6-methylnonyl)oxirane has a molecular weight of 472.16 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,5,5,6,7,7,8,8,9,9,9-hexadecafluoro-6-methylnonyl)oxirane is sourced from PubChem (CID 19354534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).