ethyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate

C10H12F5NO3 — CID 91735123

IUPACethyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C10H12F5NO3/c1-3-5-6(7(17)19-4-2)16-8(18)9(11,12)10(13,14)15/h3,6H,1,4-5H2,2H3,(H,16,18)
InChIKeyKCMQQVHSJITEPR-UHFFFAOYSA-N
MW289.20 g/mol
LogP1.81
Rot. Bonds6

About ethyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate

ethyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate (PubChem CID 91735123) has the molecular formula C10H12F5NO3 and a molecular weight of 289.20 g/mol. Its IUPAC name is ethyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate
PubChem CID91735123
Molecular FormulaC10H12F5NO3
Molecular Weight289.20 g/mol
Exact Mass289.07
IUPAC Nameethyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C10H12F5NO3/c1-3-5-6(7(17)19-4-2)16-8(18)9(11,12)10(13,14)15/h3,6H,1,4-5H2,2H3,(H,16,18)
InChIKeyKCMQQVHSJITEPR-UHFFFAOYSA-N
XLogP1.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.20
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate?
The IUPAC name of ethyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate (CID 91735123) is ethyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate.
What is the SMILES notation for ethyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate?
The canonical SMILES for ethyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate is C=CCC(NC(=O)C(F)(F)C(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate?
The InChIKey is KCMQQVHSJITEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F5NO3/c1-3-5-6(7(17)19-4-2)16-8(18)9(11,12)10(13,14)15/h3,6H,1,4-5H2,2H3,(H,16,18).
What are the key properties of ethyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate?
ethyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate has a molecular weight of 289.20 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate is sourced from PubChem (CID 91735123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).