2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonylamino)ethyl 2-methylprop-2-enoate

C13H14F9NO4 — CID 21299958

IUPAC2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonylamino)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H14F9NO4/c1-7(2)8(24)26-6-4-23-9(25)27-5-3-10(14,15)11(16,17)12(18,19)13(20,21)22/h1,3-6H2,2H3,(H,23,25)
InChIKeyKFXGZKIFILFCCH-UHFFFAOYSA-N
MW419.24 g/mol
LogP3.69
Rot. Bonds9

About 2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonylamino)ethyl 2-methylprop-2-enoate

2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonylamino)ethyl 2-methylprop-2-enoate (PubChem CID 21299958) has the molecular formula C13H14F9NO4 and a molecular weight of 419.24 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonylamino)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonylamino)ethyl 2-methylprop-2-enoate
PubChem CID21299958
Molecular FormulaC13H14F9NO4
Molecular Weight419.24 g/mol
Exact Mass419.08
IUPAC Name2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonylamino)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H14F9NO4/c1-7(2)8(24)26-6-4-23-9(25)27-5-3-10(14,15)11(16,17)12(18,19)13(20,21)22/h1,3-6H2,2H3,(H,23,25)
InChIKeyKFXGZKIFILFCCH-UHFFFAOYSA-N
XLogP3.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.24
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonylamino)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonylamino)ethyl 2-methylprop-2-enoate (CID 21299958) is 2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonylamino)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonylamino)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonylamino)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonylamino)ethyl 2-methylprop-2-enoate?
The InChIKey is KFXGZKIFILFCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F9NO4/c1-7(2)8(24)26-6-4-23-9(25)27-5-3-10(14,15)11(16,17)12(18,19)13(20,21)22/h1,3-6H2,2H3,(H,23,25).
What are the key properties of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonylamino)ethyl 2-methylprop-2-enoate?
2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonylamino)ethyl 2-methylprop-2-enoate has a molecular weight of 419.24 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonylamino)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 21299958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).