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

C12H12F9NO4 — CID 21299959

IUPAC2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonylamino)ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H12F9NO4/c1-2-7(23)25-6-4-22-8(24)26-5-3-9(13,14)10(15,16)11(17,18)12(19,20)21/h2H,1,3-6H2,(H,22,24)
InChIKeyLIWUTEZQIYDBOP-UHFFFAOYSA-N
MW405.21 g/mol
LogP3.30
Rot. Bonds9

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

2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonylamino)ethyl prop-2-enoate (PubChem CID 21299959) has the molecular formula C12H12F9NO4 and a molecular weight of 405.21 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonylamino)ethyl prop-2-enoate.

Molecular Properties

Compound Name2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonylamino)ethyl prop-2-enoate
PubChem CID21299959
Molecular FormulaC12H12F9NO4
Molecular Weight405.21 g/mol
Exact Mass405.06
IUPAC Name2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonylamino)ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H12F9NO4/c1-2-7(23)25-6-4-22-8(24)26-5-3-9(13,14)10(15,16)11(17,18)12(19,20)21/h2H,1,3-6H2,(H,22,24)
InChIKeyLIWUTEZQIYDBOP-UHFFFAOYSA-N
XLogP3.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.21
LogP ≤ 53.30
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 prop-2-enoate?
The IUPAC name of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonylamino)ethyl prop-2-enoate (CID 21299959) is 2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonylamino)ethyl prop-2-enoate.
What is the SMILES notation for 2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonylamino)ethyl prop-2-enoate?
The canonical SMILES for 2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonylamino)ethyl prop-2-enoate is C=CC(=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 prop-2-enoate?
The InChIKey is LIWUTEZQIYDBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F9NO4/c1-2-7(23)25-6-4-22-8(24)26-5-3-9(13,14)10(15,16)11(17,18)12(19,20)21/h2H,1,3-6H2,(H,22,24).
What are the key properties of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonylamino)ethyl prop-2-enoate?
2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonylamino)ethyl prop-2-enoate has a molecular weight of 405.21 g/mol, XLogP of 3.30, 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 prop-2-enoate is sourced from PubChem (CID 21299959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).