propyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate

C10H14F3NO3 — CID 91724229

IUPACpropyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)F)C(=O)OCCC
InChIInChI=1S/C10H14F3NO3/c1-3-5-7(8(15)17-6-4-2)14-9(16)10(11,12)13/h3,7H,1,4-6H2,2H3,(H,14,16)
InChIKeyVUINFPFGYRFXDY-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.56
Rot. Bonds6

About propyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate

propyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (PubChem CID 91724229) has the molecular formula C10H14F3NO3 and a molecular weight of 253.22 g/mol. Its IUPAC name is propyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.

Molecular Properties

Compound Namepropyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
PubChem CID91724229
Molecular FormulaC10H14F3NO3
Molecular Weight253.22 g/mol
Exact Mass253.09
IUPAC Namepropyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)F)C(=O)OCCC
InChIInChI=1S/C10H14F3NO3/c1-3-5-7(8(15)17-6-4-2)14-9(16)10(11,12)13/h3,7H,1,4-6H2,2H3,(H,14,16)
InChIKeyVUINFPFGYRFXDY-UHFFFAOYSA-N
XLogP1.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The IUPAC name of propyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (CID 91724229) is propyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.
What is the SMILES notation for propyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The canonical SMILES for propyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is C=CCC(NC(=O)C(F)(F)F)C(=O)OCCC.
What is the InChIKey of propyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The InChIKey is VUINFPFGYRFXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO3/c1-3-5-7(8(15)17-6-4-2)14-9(16)10(11,12)13/h3,7H,1,4-6H2,2H3,(H,14,16).
What are the key properties of propyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
propyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate has a molecular weight of 253.22 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is sourced from PubChem (CID 91724229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).