2-[[3-[3-[1,1-difluoro-3-(oxiran-2-ylmethoxy)propoxy]-2,2-bis[[2,2-difluoro-3-(oxiran-2-ylmethoxy)propoxy]methyl]-1,1,3,3-tetrafluoropropoxy]-3,3-difluoropropoxy]methyl]oxirane

C29H40F12O12 — CID 58122106

IUPAC2-[[3-[3-[1,1-difluoro-3-(oxiran-2-ylmethoxy)propoxy]-2,2-bis[[2,2-difluoro-3-(oxiran-2-ylmethoxy)propoxy]methyl]-1,1,3,3-tetrafluoropropoxy]-3,3-difluoropropoxy]methyl]oxirane
SMILESFC(F)(COCC1CO1)COCC(COCC(F)(F)COCC1CO1)(C(F)(F)OC(F)(F)CCOCC1CO1)C(F)(F)OC(F)(F)CCOCC1CO1
InChIInChI=1S/C29H40F12O12/c30-24(31,15-44-7-21-11-50-21)17-46-13-23(14-47-18-25(32,33)16-45-8-22-12-51-22,28(38,39)52-26(34,35)1-3-42-5-19-9-48-19)29(40,41)53-27(36,37)2-4-43-6-20-10-49-20/h19-22H,1-18H2
InChIKeyOSCRXWRVHKJELQ-UHFFFAOYSA-N
MW808.60 g/mol
LogP4.12
Rot. Bonds32

About 2-[[3-[3-[1,1-difluoro-3-(oxiran-2-ylmethoxy)propoxy]-2,2-bis[[2,2-difluoro-3-(oxiran-2-ylmethoxy)propoxy]methyl]-1,1,3,3-tetrafluoropropoxy]-3,3-difluoropropoxy]methyl]oxirane

2-[[3-[3-[1,1-difluoro-3-(oxiran-2-ylmethoxy)propoxy]-2,2-bis[[2,2-difluoro-3-(oxiran-2-ylmethoxy)propoxy]methyl]-1,1,3,3-tetrafluoropropoxy]-3,3-difluoropropoxy]methyl]oxirane (PubChem CID 58122106) has the molecular formula C29H40F12O12 and a molecular weight of 808.60 g/mol. Its IUPAC name is 2-[[3-[3-[1,1-difluoro-3-(oxiran-2-ylmethoxy)propoxy]-2,2-bis[[2,2-difluoro-3-(oxiran-2-ylmethoxy)propoxy]methyl]-1,1,3,3-tetrafluoropropoxy]-3,3-difluoropropoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[3-[3-[1,1-difluoro-3-(oxiran-2-ylmethoxy)propoxy]-2,2-bis[[2,2-difluoro-3-(oxiran-2-ylmethoxy)propoxy]methyl]-1,1,3,3-tetrafluoropropoxy]-3,3-difluoropropoxy]methyl]oxirane
PubChem CID58122106
Molecular FormulaC29H40F12O12
Molecular Weight808.60 g/mol
Exact Mass808.23
IUPAC Name2-[[3-[3-[1,1-difluoro-3-(oxiran-2-ylmethoxy)propoxy]-2,2-bis[[2,2-difluoro-3-(oxiran-2-ylmethoxy)propoxy]methyl]-1,1,3,3-tetrafluoropropoxy]-3,3-difluoropropoxy]methyl]oxirane
SMILESFC(F)(COCC1CO1)COCC(COCC(F)(F)COCC1CO1)(C(F)(F)OC(F)(F)CCOCC1CO1)C(F)(F)OC(F)(F)CCOCC1CO1
InChIInChI=1S/C29H40F12O12/c30-24(31,15-44-7-21-11-50-21)17-46-13-23(14-47-18-25(32,33)16-45-8-22-12-51-22,28(38,39)52-26(34,35)1-3-42-5-19-9-48-19)29(40,41)53-27(36,37)2-4-43-6-20-10-49-20/h19-22H,1-18H2
InChIKeyOSCRXWRVHKJELQ-UHFFFAOYSA-N
XLogP4.12
TPSA123.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.60
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[3-[3-[1,1-difluoro-3-(oxiran-2-ylmethoxy)propoxy]-2,2-bis[[2,2-difluoro-3-(oxiran-2-ylmethoxy)propoxy]methyl]-1,1,3,3-tetrafluoropropoxy]-3,3-difluoropropoxy]methyl]oxirane with MolForge

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Related Compounds

(2S)-2-(4,4,5,5,5-pentafluoropentoxymethyl)oxirane
CID 98041590
[1,4-bis(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethoxymethyl)butan-2-yl]oxysilane
CID 173303950
2-[[1,1,2,2,3,3,4,4-octafluoro-6-(oxiran-2-ylmethoxy)hexoxy]methyl]oxirane
CID 176897353
2-[2-[[2-(1,1-difluoro-2-propoxyethoxy)-2,2-difluoroethoxy]methoxy]ethoxymethyl]oxirane
CID 174192252
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononoxymethyl)oxirane
CID 141482094
2-(2,2,3-trifluorobut-3-enoxymethyl)oxirane
CID 23546504
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxirane
CID 58765936
2-[[(E)-4-methylsulfanyl-2,2-bis[2-(oxiran-2-ylmethoxy)ethyl]but-3-enoxy]methyl]oxirane
CID 175622490
2-[[9-(oxiran-2-ylmethoxy)-5,5-bis[4-(oxiran-2-ylmethoxy)butyl]nonoxy]methyl]oxirane
CID 150577624
2-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxymethyl]oxirane
CID 130476668
2-[4-[4-[4-[4-[4-[4-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxymethyl]oxirane
CID 130476685
2-[18-(oxiran-2-ylmethoxy)octadecoxymethyl]oxirane
CID 172718038

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[1,1-difluoro-3-(oxiran-2-ylmethoxy)propoxy]-2,2-bis[[2,2-difluoro-3-(oxiran-2-ylmethoxy)propoxy]methyl]-1,1,3,3-tetrafluoropropoxy]-3,3-difluoropropoxy]methyl]oxirane?
The IUPAC name of 2-[[3-[3-[1,1-difluoro-3-(oxiran-2-ylmethoxy)propoxy]-2,2-bis[[2,2-difluoro-3-(oxiran-2-ylmethoxy)propoxy]methyl]-1,1,3,3-tetrafluoropropoxy]-3,3-difluoropropoxy]methyl]oxirane (CID 58122106) is 2-[[3-[3-[1,1-difluoro-3-(oxiran-2-ylmethoxy)propoxy]-2,2-bis[[2,2-difluoro-3-(oxiran-2-ylmethoxy)propoxy]methyl]-1,1,3,3-tetrafluoropropoxy]-3,3-difluoropropoxy]methyl]oxirane.
What is the SMILES notation for 2-[[3-[3-[1,1-difluoro-3-(oxiran-2-ylmethoxy)propoxy]-2,2-bis[[2,2-difluoro-3-(oxiran-2-ylmethoxy)propoxy]methyl]-1,1,3,3-tetrafluoropropoxy]-3,3-difluoropropoxy]methyl]oxirane?
The canonical SMILES for 2-[[3-[3-[1,1-difluoro-3-(oxiran-2-ylmethoxy)propoxy]-2,2-bis[[2,2-difluoro-3-(oxiran-2-ylmethoxy)propoxy]methyl]-1,1,3,3-tetrafluoropropoxy]-3,3-difluoropropoxy]methyl]oxirane is FC(F)(COCC1CO1)COCC(COCC(F)(F)COCC1CO1)(C(F)(F)OC(F)(F)CCOCC1CO1)C(F)(F)OC(F)(F)CCOCC1CO1.
What is the InChIKey of 2-[[3-[3-[1,1-difluoro-3-(oxiran-2-ylmethoxy)propoxy]-2,2-bis[[2,2-difluoro-3-(oxiran-2-ylmethoxy)propoxy]methyl]-1,1,3,3-tetrafluoropropoxy]-3,3-difluoropropoxy]methyl]oxirane?
The InChIKey is OSCRXWRVHKJELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F12O12/c30-24(31,15-44-7-21-11-50-21)17-46-13-23(14-47-18-25(32,33)16-45-8-22-12-51-22,28(38,39)52-26(34,35)1-3-42-5-19-9-48-19)29(40,41)53-27(36,37)2-4-43-6-20-10-49-20/h19-22H,1-18H2.
What are the key properties of 2-[[3-[3-[1,1-difluoro-3-(oxiran-2-ylmethoxy)propoxy]-2,2-bis[[2,2-difluoro-3-(oxiran-2-ylmethoxy)propoxy]methyl]-1,1,3,3-tetrafluoropropoxy]-3,3-difluoropropoxy]methyl]oxirane?
2-[[3-[3-[1,1-difluoro-3-(oxiran-2-ylmethoxy)propoxy]-2,2-bis[[2,2-difluoro-3-(oxiran-2-ylmethoxy)propoxy]methyl]-1,1,3,3-tetrafluoropropoxy]-3,3-difluoropropoxy]methyl]oxirane has a molecular weight of 808.60 g/mol, XLogP of 4.12, 32 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-[1,1-difluoro-3-(oxiran-2-ylmethoxy)propoxy]-2,2-bis[[2,2-difluoro-3-(oxiran-2-ylmethoxy)propoxy]methyl]-1,1,3,3-tetrafluoropropoxy]-3,3-difluoropropoxy]methyl]oxirane is sourced from PubChem (CID 58122106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).