2,3-dimethyl-4-oxo-4-(3,3,3-trifluoropropylamino)but-2-enoic acid

C9H12F3NO3 — CID 76992163

IUPAC2,3-dimethyl-4-oxo-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCCC(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-5(6(2)8(15)16)7(14)13-4-3-9(10,11)12/h3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyMTJMXSPLBRPTII-UHFFFAOYSA-N
MW239.19 g/mol
LogP1.48
Rot. Bonds4

About 2,3-dimethyl-4-oxo-4-(3,3,3-trifluoropropylamino)but-2-enoic acid

2,3-dimethyl-4-oxo-4-(3,3,3-trifluoropropylamino)but-2-enoic acid (PubChem CID 76992163) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-(3,3,3-trifluoropropylamino)but-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
PubChem CID76992163
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name2,3-dimethyl-4-oxo-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCCC(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-5(6(2)8(15)16)7(14)13-4-3-9(10,11)12/h3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyMTJMXSPLBRPTII-UHFFFAOYSA-N
XLogP1.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.48
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 2,3-dimethyl-4-oxo-4-(3,3,3-trifluoropropylamino)but-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-(3,3,3-trifluoropropylamino)but-2-enoic acid (CID 76992163) is 2,3-dimethyl-4-oxo-4-(3,3,3-trifluoropropylamino)but-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-(3,3,3-trifluoropropylamino)but-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-(3,3,3-trifluoropropylamino)but-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NCCC(F)(F)F.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-(3,3,3-trifluoropropylamino)but-2-enoic acid?
The InChIKey is MTJMXSPLBRPTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-5(6(2)8(15)16)7(14)13-4-3-9(10,11)12/h3-4H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2,3-dimethyl-4-oxo-4-(3,3,3-trifluoropropylamino)but-2-enoic acid?
2,3-dimethyl-4-oxo-4-(3,3,3-trifluoropropylamino)but-2-enoic acid has a molecular weight of 239.19 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-(3,3,3-trifluoropropylamino)but-2-enoic acid is sourced from PubChem (CID 76992163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).