2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid

C7H8F3NO3 — CID 167720655

IUPAC2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESC=C(CCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H8F3NO3/c1-4(5(12)13)2-3-11-6(14)7(8,9)10/h1-3H2,(H,11,14)(H,12,13)
InChIKeySWQNJTKZPOWWAJ-UHFFFAOYSA-N
MW211.14 g/mol
LogP0.70
Rot. Bonds4

About 2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid

2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 167720655) has the molecular formula C7H8F3NO3 and a molecular weight of 211.14 g/mol. Its IUPAC name is 2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID167720655
Molecular FormulaC7H8F3NO3
Molecular Weight211.14 g/mol
Exact Mass211.05
IUPAC Name2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESC=C(CCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H8F3NO3/c1-4(5(12)13)2-3-11-6(14)7(8,9)10/h1-3H2,(H,11,14)(H,12,13)
InChIKeySWQNJTKZPOWWAJ-UHFFFAOYSA-N
XLogP0.70
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 ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of 2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 167720655) is 2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for 2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for 2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid is C=C(CCNC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is SWQNJTKZPOWWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NO3/c1-4(5(12)13)2-3-11-6(14)7(8,9)10/h1-3H2,(H,11,14)(H,12,13).
What are the key properties of 2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 211.14 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 167720655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).