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

C12H9F15O2 — CID 141482094

IUPAC2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononoxymethyl)oxirane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOCC1CO1
InChIInChI=1S/C12H9F15O2/c13-6(14,1-2-28-3-5-4-29-5)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h5H,1-4H2
InChIKeyQECDVZWLQGJZIL-UHFFFAOYSA-N
MW470.17 g/mol
LogP5.17
Rot. Bonds10

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

2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononoxymethyl)oxirane (PubChem CID 141482094) has the molecular formula C12H9F15O2 and a molecular weight of 470.17 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononoxymethyl)oxirane.

Molecular Properties

Compound Name2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononoxymethyl)oxirane
PubChem CID141482094
Molecular FormulaC12H9F15O2
Molecular Weight470.17 g/mol
Exact Mass470.04
IUPAC Name2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononoxymethyl)oxirane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOCC1CO1
InChIInChI=1S/C12H9F15O2/c13-6(14,1-2-28-3-5-4-29-5)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h5H,1-4H2
InChIKeyQECDVZWLQGJZIL-UHFFFAOYSA-N
XLogP5.17
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.17
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

2-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-pentacosafluorooctadecoxymethyl)oxirane
CID 14877773
2-[[1,1,2,2,3,3,4,4-octafluoro-6-(oxiran-2-ylmethoxy)hexoxy]methyl]oxirane
CID 176897353
4-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)-1,3-dioxolan-2-one
CID 138625430
(2S)-2-(4,4,5,5,5-pentafluoropentoxymethyl)oxirane
CID 98041590
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-[2-[2-[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethoxy]ethoxy]ethoxy]ethoxy]octane
CID 163325065
2-[3-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)propoxymethyl]oxirane
CID 88667499
2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxymethyl]oxirane
CID 139989518
1,1,1,2,2,3,3-heptafluorobutane;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 175116625
12-ethoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane
CID 58954528
2-[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl]oxirane
CID 139918549
2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxymethyl)-3-methyloxetan-2-yl]-3-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)oxetane
CID 57297894
(2R)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)oxirane
CID 89213921

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononoxymethyl)oxirane?
The IUPAC name of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononoxymethyl)oxirane (CID 141482094) is 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononoxymethyl)oxirane.
What is the SMILES notation for 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononoxymethyl)oxirane?
The canonical SMILES for 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononoxymethyl)oxirane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOCC1CO1.
What is the InChIKey of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononoxymethyl)oxirane?
The InChIKey is QECDVZWLQGJZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F15O2/c13-6(14,1-2-28-3-5-4-29-5)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h5H,1-4H2.
What are the key properties of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononoxymethyl)oxirane?
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononoxymethyl)oxirane has a molecular weight of 470.17 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononoxymethyl)oxirane is sourced from PubChem (CID 141482094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).