2-[[2-[1,1,1,2,2,3,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl]oxy-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane

C15H16F12O5 — CID 139908403

IUPAC2-[[2-[1,1,1,2,2,3,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl]oxy-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane
SMILESFC(F)(F)C(C(F)(F)F)C(F)(OC(COCC1CO1)COCC1CO1)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H16F12O5/c16-11(14(23,24)15(25,26)27,10(12(17,18)19)13(20,21)22)32-9(3-28-1-7-5-30-7)4-29-2-8-6-31-8/h7-10H,1-6H2
InChIKeyRUINBOPNABECEQ-UHFFFAOYSA-N
MW504.26 g/mol
LogP3.81
Rot. Bonds12

About 2-[[2-[1,1,1,2,2,3,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl]oxy-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane

2-[[2-[1,1,1,2,2,3,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl]oxy-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane (PubChem CID 139908403) has the molecular formula C15H16F12O5 and a molecular weight of 504.26 g/mol. Its IUPAC name is 2-[[2-[1,1,1,2,2,3,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl]oxy-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[2-[1,1,1,2,2,3,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl]oxy-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane
PubChem CID139908403
Molecular FormulaC15H16F12O5
Molecular Weight504.26 g/mol
Exact Mass504.08
IUPAC Name2-[[2-[1,1,1,2,2,3,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl]oxy-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane
SMILESFC(F)(F)C(C(F)(F)F)C(F)(OC(COCC1CO1)COCC1CO1)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H16F12O5/c16-11(14(23,24)15(25,26)27,10(12(17,18)19)13(20,21)22)32-9(3-28-1-7-5-30-7)4-29-2-8-6-31-8/h7-10H,1-6H2
InChIKeyRUINBOPNABECEQ-UHFFFAOYSA-N
XLogP3.81
TPSA52.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.26
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-[1,1,1,2,2,3,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl]oxy-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane with MolForge

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Related Compounds

(2S)-2-[[1-[[(2S)-oxiran-2-yl]methoxy]-3-[[(2R)-oxiran-2-yl]methoxy]propan-2-yl]oxymethyl]oxirane
CID 76966856
(2S)-2-[[1-(oxiran-2-ylmethoxy)-3-[[(2R)-oxiran-2-yl]methoxy]propan-2-yl]oxymethyl]oxirane
CID 155237775
2-[[5,5,5-trifluoro-1-(oxiran-2-ylmethoxy)pentan-2-yl]oxymethyl]oxirane
CID 139989516
1,1,1,2,2,3,3-heptafluorobutane;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 175116625
2-[3-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)propoxymethyl]oxirane
CID 88667499
2-[[1-(2,2,3,3,4,4,5,5-octafluoropentoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxymethyl]oxirane
CID 139989576
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
4,4,5,5,6,6,7,7-octafluoro-1-(oxiran-2-ylmethoxy)heptan-2-ol
CID 139989487
2-[[2-[2-[difluoro-[1,1,1,2-tetrafluoro-3-(oxiran-2-ylmethoxy)propan-2-yl]oxymethyl]-1,1,3,3-tetrafluoro-2-methyl-3-[1,1,1,2-tetrafluoro-3-(oxiran-2-ylmethoxy)propan-2-yl]oxypropoxy]-3,3,3-trifluoropropoxy]methyl]oxirane
CID 58122117
1-(oxiran-2-ylmethoxy)-3-(1,1,2,2-tetrafluoroethoxy)propan-2-ol
CID 139989474
(2R)-2-[[(2S)-oxiran-2-yl]methoxy]-3-[[(2R)-oxiran-2-yl]methoxy]propan-1-ol
CID 93477933
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononoxymethyl)oxirane
CID 141482094

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1,1,1,2,2,3,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl]oxy-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane?
The IUPAC name of 2-[[2-[1,1,1,2,2,3,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl]oxy-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane (CID 139908403) is 2-[[2-[1,1,1,2,2,3,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl]oxy-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane.
What is the SMILES notation for 2-[[2-[1,1,1,2,2,3,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl]oxy-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane?
The canonical SMILES for 2-[[2-[1,1,1,2,2,3,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl]oxy-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane is FC(F)(F)C(C(F)(F)F)C(F)(OC(COCC1CO1)COCC1CO1)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[[2-[1,1,1,2,2,3,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl]oxy-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane?
The InChIKey is RUINBOPNABECEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F12O5/c16-11(14(23,24)15(25,26)27,10(12(17,18)19)13(20,21)22)32-9(3-28-1-7-5-30-7)4-29-2-8-6-31-8/h7-10H,1-6H2.
What are the key properties of 2-[[2-[1,1,1,2,2,3,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl]oxy-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane?
2-[[2-[1,1,1,2,2,3,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl]oxy-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane has a molecular weight of 504.26 g/mol, XLogP of 3.81, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1,1,1,2,2,3,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl]oxy-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane is sourced from PubChem (CID 139908403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).