ethyl 2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate

C10H5F14NO3 — CID 145067995

IUPACethyl 2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate
SMILESCCOC(=O)C(F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F
InChIInChI=1S/C10H5F14NO3/c1-2-27-3(26)4(11,5(12,13)14)6(15,16)25-7(17,18)9(21,22)28-10(23,24)8(25,19)20/h2H2,1H3
InChIKeyHQXAJSDPMBBHAH-UHFFFAOYSA-N
MW453.13 g/mol
LogP4.12
Rot. Bonds4

About ethyl 2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate

ethyl 2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate (PubChem CID 145067995) has the molecular formula C10H5F14NO3 and a molecular weight of 453.13 g/mol. Its IUPAC name is ethyl 2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate.

Molecular Properties

Compound Nameethyl 2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate
PubChem CID145067995
Molecular FormulaC10H5F14NO3
Molecular Weight453.13 g/mol
Exact Mass453.00
IUPAC Nameethyl 2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate
SMILESCCOC(=O)C(F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F
InChIInChI=1S/C10H5F14NO3/c1-2-27-3(26)4(11,5(12,13)14)6(15,16)25-7(17,18)9(21,22)28-10(23,24)8(25,19)20/h2H2,1H3
InChIKeyHQXAJSDPMBBHAH-UHFFFAOYSA-N
XLogP4.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.13
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate with MolForge

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Related Compounds

2-[Difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate
CID 4348421
4-Iodobutyl 2,2,3,3-tetrafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)propanoate
CID 11114397
Methyl 2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoate
CID 14474374
2,2,3,3-Tetrafluoropropyl 3-morpholin-4-ylpropanoate
CID 58855425
1,1,1,2,3,3,3-Heptafluoropropan-2-yl 3-morpholin-4-ylpropanoate
CID 58855506
2,2,3,3,4,4,4-Heptafluorobutyl 3-morpholin-4-ylpropanoate
CID 59012970
2,2,3,3,3-Pentafluoropropyl 3-morpholin-4-ylpropanoate
CID 59855624
2,2,2-Trifluoroethyl 3-morpholin-4-ylpropanoate
CID 59855626
Ethyl 2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoate
CID 139452230
Methyl 2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate
CID 145067994
Potassium 2-[difluoro(morpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate
CID 51063040

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate?
The IUPAC name of ethyl 2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate (CID 145067995) is ethyl 2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate.
What is the SMILES notation for ethyl 2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate?
The canonical SMILES for ethyl 2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate is CCOC(=O)C(F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F.
What is the InChIKey of ethyl 2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate?
The InChIKey is HQXAJSDPMBBHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F14NO3/c1-2-27-3(26)4(11,5(12,13)14)6(15,16)25-7(17,18)9(21,22)28-10(23,24)8(25,19)20/h2H2,1H3.
What are the key properties of ethyl 2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate?
ethyl 2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate has a molecular weight of 453.13 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate is sourced from PubChem (CID 145067995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).