N-ethylethanamine;methyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetate

C12H17F8NO6 — CID 90697489

IUPACN-ethylethanamine;methyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetate
SMILESCCNCC.COC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(=O)OC
InChIInChI=1S/C8H6F8O6.C4H11N/c1-19-3(17)5(9,10)21-7(13,14)8(15,16)22-6(11,12)4(18)20-2;1-3-5-4-2/h1-2H3;5H,3-4H2,1-2H3
InChIKeyBMMYWXZHENSKAG-UHFFFAOYSA-N
MW423.25 g/mol
LogP2.35
Rot. Bonds9

About N-ethylethanamine;methyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetate

N-ethylethanamine;methyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetate (PubChem CID 90697489) has the molecular formula C12H17F8NO6 and a molecular weight of 423.25 g/mol. Its IUPAC name is N-ethylethanamine;methyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetate.

Molecular Properties

Compound NameN-ethylethanamine;methyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetate
PubChem CID90697489
Molecular FormulaC12H17F8NO6
Molecular Weight423.25 g/mol
Exact Mass423.09
IUPAC NameN-ethylethanamine;methyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetate
SMILESCCNCC.COC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(=O)OC
InChIInChI=1S/C8H6F8O6.C4H11N/c1-19-3(17)5(9,10)21-7(13,14)8(15,16)22-6(11,12)4(18)20-2;1-3-5-4-2/h1-2H3;5H,3-4H2,1-2H3
InChIKeyBMMYWXZHENSKAG-UHFFFAOYSA-N
XLogP2.35
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.25
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Triethylaminium perfluoro-2-(2-propoxypropoxy)propanoate
CID 71673786
N,N-Diethylethanaminium 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
CID 71673258
Ethyl 2-[2-(2,2,2-trifluoroethylamino)ethoxy]acetate
CID 103235294
Ethyl 2-[2-[2-(2,2,2-trifluoroethoxy)ethylamino]ethoxy]acetate
CID 103251691
Ethyl 2-[2-(2,2-difluoroethylamino)ethoxy]acetate
CID 103260405
Ethyl 2-[2-[2-(2,2-difluoroethoxy)ethylamino]ethoxy]acetate
CID 105917423

Frequently Asked Questions

What is the IUPAC name of N-ethylethanamine;methyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetate?
The IUPAC name of N-ethylethanamine;methyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetate (CID 90697489) is N-ethylethanamine;methyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetate.
What is the SMILES notation for N-ethylethanamine;methyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetate?
The canonical SMILES for N-ethylethanamine;methyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetate is CCNCC.COC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(=O)OC.
What is the InChIKey of N-ethylethanamine;methyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetate?
The InChIKey is BMMYWXZHENSKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F8O6.C4H11N/c1-19-3(17)5(9,10)21-7(13,14)8(15,16)22-6(11,12)4(18)20-2;1-3-5-4-2/h1-2H3;5H,3-4H2,1-2H3.
What are the key properties of N-ethylethanamine;methyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetate?
N-ethylethanamine;methyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetate has a molecular weight of 423.25 g/mol, XLogP of 2.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylethanamine;methyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetate is sourced from PubChem (CID 90697489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).