2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid

C7H8F3NO3 — CID 14251811

IUPAC2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid
SMILESC=CCC(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H8F3NO3/c1-2-3-4(5(12)13)11-6(14)7(8,9)10/h2,4H,1,3H2,(H,11,14)(H,12,13)
InChIKeyQCEZTBHQCPKMHV-UHFFFAOYSA-N
MW211.14 g/mol
LogP0.69
Rot. Bonds4

About 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid

2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid (PubChem CID 14251811) has the molecular formula C7H8F3NO3 and a molecular weight of 211.14 g/mol. Its IUPAC name is 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid.

Molecular Properties

Compound Name2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid
PubChem CID14251811
Molecular FormulaC7H8F3NO3
Molecular Weight211.14 g/mol
Exact Mass211.05
IUPAC Name2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid
SMILESC=CCC(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H8F3NO3/c1-2-3-4(5(12)13)11-6(14)7(8,9)10/h2,4H,1,3H2,(H,11,14)(H,12,13)
InChIKeyQCEZTBHQCPKMHV-UHFFFAOYSA-N
XLogP0.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.14
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
The IUPAC name of 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid (CID 14251811) is 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid.
What is the SMILES notation for 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
The canonical SMILES for 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid is C=CCC(NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
The InChIKey is QCEZTBHQCPKMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NO3/c1-2-3-4(5(12)13)11-6(14)7(8,9)10/h2,4H,1,3H2,(H,11,14)(H,12,13).
What are the key properties of 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid has a molecular weight of 211.14 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid is sourced from PubChem (CID 14251811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).