[2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 8-[3-[6-[[2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]hexyl]-5-[8-(fluoromethoxy)-8-oxooctyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]octanoate;fluoromethanol

C41H57F21N4O17 — CID 123186042

IUPAC[2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 8-[3-[6-[[2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]hexyl]-5-[8-(fluoromethoxy)-8-oxooctyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]octanoate;fluoromethanol
SMILESO=C(CCCCCCCn1c(=O)n(CCCCCCCC(=O)OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)OCF)c(=O)n(CCCCCCNC(=O)OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)OCF)c1=O)OCF.OCF.OCF
InChIInChI=1S/C39H51F19N4O15.2CH3FO/c40-23-71-27(64)16-10-4-2-7-13-19-61-29(66)60(18-12-6-1-3-9-15-26(63)69-21-32(43,44)74-34(47,48)36(51,52)76-38(55,56)72-24-41)30(67)62(31(61)68)20-14-8-5-11-17-59-28(65)70-22-33(45,46)75-35(49,50)37(53,54)77-39(57,58)73-25-42;2*2-1-3/h1-25H2,(H,59,65);2*3H,1H2
InChIKeyOPGPRTNOOMFZDV-UHFFFAOYSA-N
MW1276.88 g/mol
LogP8.58
Rot. Bonds42

About [2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 8-[3-[6-[[2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]hexyl]-5-[8-(fluoromethoxy)-8-oxooctyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]octanoate;fluoromethanol

[2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 8-[3-[6-[[2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]hexyl]-5-[8-(fluoromethoxy)-8-oxooctyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]octanoate;fluoromethanol (PubChem CID 123186042) has the molecular formula C41H57F21N4O17 and a molecular weight of 1276.88 g/mol. Its IUPAC name is [2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 8-[3-[6-[[2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]hexyl]-5-[8-(fluoromethoxy)-8-oxooctyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]octanoate;fluoromethanol.

Molecular Properties

Compound Name[2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 8-[3-[6-[[2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]hexyl]-5-[8-(fluoromethoxy)-8-oxooctyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]octanoate;fluoromethanol
PubChem CID123186042
Molecular FormulaC41H57F21N4O17
Molecular Weight1276.88 g/mol
Exact Mass1276.34
IUPAC Name[2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 8-[3-[6-[[2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]hexyl]-5-[8-(fluoromethoxy)-8-oxooctyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]octanoate;fluoromethanol
SMILESO=C(CCCCCCCn1c(=O)n(CCCCCCCC(=O)OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)OCF)c(=O)n(CCCCCCNC(=O)OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)OCF)c1=O)OCF.OCF.OCF
InChIInChI=1S/C39H51F19N4O15.2CH3FO/c40-23-71-27(64)16-10-4-2-7-13-19-61-29(66)60(18-12-6-1-3-9-15-26(63)69-21-32(43,44)74-34(47,48)36(51,52)76-38(55,56)72-24-41)30(67)62(31(61)68)20-14-8-5-11-17-59-28(65)70-22-33(45,46)75-35(49,50)37(53,54)77-39(57,58)73-25-42;2*2-1-3/h1-25H2,(H,59,65);2*3H,1H2
InChIKeyOPGPRTNOOMFZDV-UHFFFAOYSA-N
XLogP8.58
TPSA252.77 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds42
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001276.88
LogP ≤ 58.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 8-[3-[6-[[2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]hexyl]-5-[8-(fluoromethoxy)-8-oxooctyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]octanoate;fluoromethanol with MolForge

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Related Compounds

molecular hydrogen;prop-2-enoyloxymethyl 6-[7-[[2-[2-[[1,1-difluoro-2-[7-[[6-oxo-6-(prop-2-enoyloxymethoxy)hexoxy]carbonylamino]heptylcarbamoyloxy]ethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]heptylcarbamoyloxy]hexanoate
CID 159622060
2-prop-2-enoyloxyethyl 8-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]octanoate
CID 58291285
2-[3,5-bis[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate
CID 58986528
2,2,2-trifluoroethyl N-(6-hydroxyhexyl)carbamate
CID 103918683
[(2S)-3-(heptadecylcarbamoyloxy)-2-(hydroxyamino)-2-methylpropyl] nonadecanoate
CID 59164011
2-prop-2-enoyloxyethyl 8-[2,4,6-trioxo-3-[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]-5-[6-(1-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]octanoate
CID 58291281
[2-(acetyloxymethyl)-2-[[2,2-bis(prop-2-enoyloxymethyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]propoxy]methyl]-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 135290877
6-[3,5-bis[6-(carboxyamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid
CID 66832214
2-[3-[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate;methane
CID 159484144
2-[6-[3,5-bis(6-acetamidohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate
CID 20801392
2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[2,4,6-trioxo-3,5-bis[6-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 102032461
butyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716734

Frequently Asked Questions

What is the IUPAC name of [2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 8-[3-[6-[[2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]hexyl]-5-[8-(fluoromethoxy)-8-oxooctyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]octanoate;fluoromethanol?
The IUPAC name of [2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 8-[3-[6-[[2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]hexyl]-5-[8-(fluoromethoxy)-8-oxooctyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]octanoate;fluoromethanol (CID 123186042) is [2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 8-[3-[6-[[2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]hexyl]-5-[8-(fluoromethoxy)-8-oxooctyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]octanoate;fluoromethanol.
What is the SMILES notation for [2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 8-[3-[6-[[2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]hexyl]-5-[8-(fluoromethoxy)-8-oxooctyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]octanoate;fluoromethanol?
The canonical SMILES for [2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 8-[3-[6-[[2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]hexyl]-5-[8-(fluoromethoxy)-8-oxooctyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]octanoate;fluoromethanol is O=C(CCCCCCCn1c(=O)n(CCCCCCCC(=O)OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)OCF)c(=O)n(CCCCCCNC(=O)OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)OCF)c1=O)OCF.OCF.OCF.
What is the InChIKey of [2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 8-[3-[6-[[2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]hexyl]-5-[8-(fluoromethoxy)-8-oxooctyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]octanoate;fluoromethanol?
The InChIKey is OPGPRTNOOMFZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51F19N4O15.2CH3FO/c40-23-71-27(64)16-10-4-2-7-13-19-61-29(66)60(18-12-6-1-3-9-15-26(63)69-21-32(43,44)74-34(47,48)36(51,52)76-38(55,56)72-24-41)30(67)62(31(61)68)20-14-8-5-11-17-59-28(65)70-22-33(45,46)75-35(49,50)37(53,54)77-39(57,58)73-25-42;2*2-1-3/h1-25H2,(H,59,65);2*3H,1H2.
What are the key properties of [2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 8-[3-[6-[[2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]hexyl]-5-[8-(fluoromethoxy)-8-oxooctyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]octanoate;fluoromethanol?
[2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 8-[3-[6-[[2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]hexyl]-5-[8-(fluoromethoxy)-8-oxooctyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]octanoate;fluoromethanol has a molecular weight of 1276.88 g/mol, XLogP of 8.58, 42 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 8-[3-[6-[[2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]hexyl]-5-[8-(fluoromethoxy)-8-oxooctyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]octanoate;fluoromethanol is sourced from PubChem (CID 123186042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).