ethyl 2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoate

C11H5F16NO2 — CID 139452230

IUPACethyl 2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoate
SMILESCCOC(=O)C(F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C11H5F16NO2/c1-2-30-3(29)4(12,8(19,20)21)9(22,23)28-10(24,25)6(15,16)5(13,14)7(17,18)11(28,26)27/h2H2,1H3
InChIKeyNIFQDCQDWFWTBA-UHFFFAOYSA-N
MW487.13 g/mol
LogP4.82
Rot. Bonds4

About ethyl 2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoate

ethyl 2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoate (PubChem CID 139452230) has the molecular formula C11H5F16NO2 and a molecular weight of 487.13 g/mol. Its IUPAC name is ethyl 2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoate.

Molecular Properties

Compound Nameethyl 2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoate
PubChem CID139452230
Molecular FormulaC11H5F16NO2
Molecular Weight487.13 g/mol
Exact Mass487.01
IUPAC Nameethyl 2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoate
SMILESCCOC(=O)C(F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C11H5F16NO2/c1-2-30-3(29)4(12,8(19,20)21)9(22,23)28-10(24,25)6(15,16)5(13,14)7(17,18)11(28,26)27/h2H2,1H3
InChIKeyNIFQDCQDWFWTBA-UHFFFAOYSA-N
XLogP4.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.13
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoate?
The IUPAC name of ethyl 2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoate (CID 139452230) is ethyl 2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoate.
What is the SMILES notation for ethyl 2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoate?
The canonical SMILES for ethyl 2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoate is CCOC(=O)C(F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of ethyl 2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoate?
The InChIKey is NIFQDCQDWFWTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F16NO2/c1-2-30-3(29)4(12,8(19,20)21)9(22,23)28-10(24,25)6(15,16)5(13,14)7(17,18)11(28,26)27/h2H2,1H3.
What are the key properties of ethyl 2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoate?
ethyl 2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoate has a molecular weight of 487.13 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoate is sourced from PubChem (CID 139452230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).