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

C11H16F3NO3 — CID 91724235

IUPACbutyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)F)C(=O)OCCCC
InChIInChI=1S/C11H16F3NO3/c1-3-5-7-18-9(16)8(6-4-2)15-10(17)11(12,13)14/h4,8H,2-3,5-7H2,1H3,(H,15,17)
InChIKeyABNXWMBMRYQNRV-UHFFFAOYSA-N
MW267.25 g/mol
LogP1.95
Rot. Bonds7

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

butyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (PubChem CID 91724235) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is butyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.

Molecular Properties

Compound Namebutyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
PubChem CID91724235
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Namebutyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)F)C(=O)OCCCC
InChIInChI=1S/C11H16F3NO3/c1-3-5-7-18-9(16)8(6-4-2)15-10(17)11(12,13)14/h4,8H,2-3,5-7H2,1H3,(H,15,17)
InChIKeyABNXWMBMRYQNRV-UHFFFAOYSA-N
XLogP1.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The IUPAC name of butyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (CID 91724235) is butyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.
What is the SMILES notation for butyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The canonical SMILES for butyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is C=CCC(NC(=O)C(F)(F)F)C(=O)OCCCC.
What is the InChIKey of butyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The InChIKey is ABNXWMBMRYQNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO3/c1-3-5-7-18-9(16)8(6-4-2)15-10(17)11(12,13)14/h4,8H,2-3,5-7H2,1H3,(H,15,17).
What are the key properties of butyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
butyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate has a molecular weight of 267.25 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is sourced from PubChem (CID 91724235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).