3-[[2-[difluoro-[2,3,3,5,5,6-hexafluoro-2,6-bis(trifluoromethyl)morpholin-4-yl]methyl]-2,3,3,3-tetrafluoropropanoyl]-methylamino]propanoate

C14H7F18N2O4- — CID 140799716

IUPAC3-[[2-[difluoro-[2,3,3,5,5,6-hexafluoro-2,6-bis(trifluoromethyl)morpholin-4-yl]methyl]-2,3,3,3-tetrafluoropropanoyl]-methylamino]propanoate
SMILESCN(CCC(=O)[O-])C(=O)C(F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(C(F)(F)F)OC(F)(C(F)(F)F)C1(F)F
InChIInChI=1S/C14H8F18N2O4/c1-33(3-2-4(35)36)5(37)6(15,9(18,19)20)12(27,28)34-13(29,30)7(16,10(21,22)23)38-8(17,11(24,25)26)14(34,31)32/h2-3H2,1H3,(H,35,36)/p-1
InChIKeyDWENZPBRPCNONE-UHFFFAOYSA-M
MW609.18 g/mol
LogP3.42
Rot. Bonds6

About 3-[[2-[difluoro-[2,3,3,5,5,6-hexafluoro-2,6-bis(trifluoromethyl)morpholin-4-yl]methyl]-2,3,3,3-tetrafluoropropanoyl]-methylamino]propanoate

3-[[2-[difluoro-[2,3,3,5,5,6-hexafluoro-2,6-bis(trifluoromethyl)morpholin-4-yl]methyl]-2,3,3,3-tetrafluoropropanoyl]-methylamino]propanoate (PubChem CID 140799716) has the molecular formula C14H7F18N2O4- and a molecular weight of 609.18 g/mol. Its IUPAC name is 3-[[2-[difluoro-[2,3,3,5,5,6-hexafluoro-2,6-bis(trifluoromethyl)morpholin-4-yl]methyl]-2,3,3,3-tetrafluoropropanoyl]-methylamino]propanoate.

Molecular Properties

Compound Name3-[[2-[difluoro-[2,3,3,5,5,6-hexafluoro-2,6-bis(trifluoromethyl)morpholin-4-yl]methyl]-2,3,3,3-tetrafluoropropanoyl]-methylamino]propanoate
PubChem CID140799716
Molecular FormulaC14H7F18N2O4-
Molecular Weight609.18 g/mol
Exact Mass609.01
IUPAC Name3-[[2-[difluoro-[2,3,3,5,5,6-hexafluoro-2,6-bis(trifluoromethyl)morpholin-4-yl]methyl]-2,3,3,3-tetrafluoropropanoyl]-methylamino]propanoate
SMILESCN(CCC(=O)[O-])C(=O)C(F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(C(F)(F)F)OC(F)(C(F)(F)F)C1(F)F
InChIInChI=1S/C14H8F18N2O4/c1-33(3-2-4(35)36)5(37)6(15,9(18,19)20)12(27,28)34-13(29,30)7(16,10(21,22)23)38-8(17,11(24,25)26)14(34,31)32/h2-3H2,1H3,(H,35,36)/p-1
InChIKeyDWENZPBRPCNONE-UHFFFAOYSA-M
XLogP3.42
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.18
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[difluoro-[2,3,3,5,5,6-hexafluoro-2,6-bis(trifluoromethyl)morpholin-4-yl]methyl]-2,3,3,3-tetrafluoropropanoyl]-methylamino]propanoate?
The IUPAC name of 3-[[2-[difluoro-[2,3,3,5,5,6-hexafluoro-2,6-bis(trifluoromethyl)morpholin-4-yl]methyl]-2,3,3,3-tetrafluoropropanoyl]-methylamino]propanoate (CID 140799716) is 3-[[2-[difluoro-[2,3,3,5,5,6-hexafluoro-2,6-bis(trifluoromethyl)morpholin-4-yl]methyl]-2,3,3,3-tetrafluoropropanoyl]-methylamino]propanoate.
What is the SMILES notation for 3-[[2-[difluoro-[2,3,3,5,5,6-hexafluoro-2,6-bis(trifluoromethyl)morpholin-4-yl]methyl]-2,3,3,3-tetrafluoropropanoyl]-methylamino]propanoate?
The canonical SMILES for 3-[[2-[difluoro-[2,3,3,5,5,6-hexafluoro-2,6-bis(trifluoromethyl)morpholin-4-yl]methyl]-2,3,3,3-tetrafluoropropanoyl]-methylamino]propanoate is CN(CCC(=O)[O-])C(=O)C(F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(C(F)(F)F)OC(F)(C(F)(F)F)C1(F)F.
What is the InChIKey of 3-[[2-[difluoro-[2,3,3,5,5,6-hexafluoro-2,6-bis(trifluoromethyl)morpholin-4-yl]methyl]-2,3,3,3-tetrafluoropropanoyl]-methylamino]propanoate?
The InChIKey is DWENZPBRPCNONE-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H8F18N2O4/c1-33(3-2-4(35)36)5(37)6(15,9(18,19)20)12(27,28)34-13(29,30)7(16,10(21,22)23)38-8(17,11(24,25)26)14(34,31)32/h2-3H2,1H3,(H,35,36)/p-1.
What are the key properties of 3-[[2-[difluoro-[2,3,3,5,5,6-hexafluoro-2,6-bis(trifluoromethyl)morpholin-4-yl]methyl]-2,3,3,3-tetrafluoropropanoyl]-methylamino]propanoate?
3-[[2-[difluoro-[2,3,3,5,5,6-hexafluoro-2,6-bis(trifluoromethyl)morpholin-4-yl]methyl]-2,3,3,3-tetrafluoropropanoyl]-methylamino]propanoate has a molecular weight of 609.18 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[difluoro-[2,3,3,5,5,6-hexafluoro-2,6-bis(trifluoromethyl)morpholin-4-yl]methyl]-2,3,3,3-tetrafluoropropanoyl]-methylamino]propanoate is sourced from PubChem (CID 140799716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).