2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoate

C12H9F3NO3- — CID 2341899

IUPAC2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoate
SMILESCN(/C=C/C(=O)C(F)(F)F)c1ccccc1C(=O)[O-]
InChIInChI=1S/C12H10F3NO3/c1-16(7-6-10(17)12(13,14)15)9-5-3-2-4-8(9)11(18)19/h2-7H,1H3,(H,18,19)/p-1/b7-6+
InChIKeyWHHSKVOIBFGDQH-VOTSOKGWSA-M
MW272.20 g/mol
LogP1.13
Rot. Bonds4

About 2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoate

2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoate (PubChem CID 2341899) has the molecular formula C12H9F3NO3- and a molecular weight of 272.20 g/mol. Its IUPAC name is 2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoate.

Molecular Properties

Compound Name2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoate
PubChem CID2341899
Molecular FormulaC12H9F3NO3-
Molecular Weight272.20 g/mol
Exact Mass272.05
IUPAC Name2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoate
SMILESCN(/C=C/C(=O)C(F)(F)F)c1ccccc1C(=O)[O-]
InChIInChI=1S/C12H10F3NO3/c1-16(7-6-10(17)12(13,14)15)9-5-3-2-4-8(9)11(18)19/h2-7H,1H3,(H,18,19)/p-1/b7-6+
InChIKeyWHHSKVOIBFGDQH-VOTSOKGWSA-M
XLogP1.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.20
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoate?
The IUPAC name of 2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoate (CID 2341899) is 2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoate.
What is the SMILES notation for 2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoate?
The canonical SMILES for 2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoate is CN(/C=C/C(=O)C(F)(F)F)c1ccccc1C(=O)[O-].
What is the InChIKey of 2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoate?
The InChIKey is WHHSKVOIBFGDQH-VOTSOKGWSA-M. The full InChI is InChI=1S/C12H10F3NO3/c1-16(7-6-10(17)12(13,14)15)9-5-3-2-4-8(9)11(18)19/h2-7H,1H3,(H,18,19)/p-1/b7-6+.
What are the key properties of 2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoate?
2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoate has a molecular weight of 272.20 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoate is sourced from PubChem (CID 2341899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).