2-methyl-3-(4,4,4-trifluoro-3-oxobut-1-enyl)iminopropanoic acid

C8H8F3NO3 — CID 90761730

IUPAC2-methyl-3-(4,4,4-trifluoro-3-oxobut-1-enyl)iminopropanoic acid
SMILESCC(/C=N/C=CC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H8F3NO3/c1-5(7(14)15)4-12-3-2-6(13)8(9,10)11/h2-5H,1H3,(H,14,15)/b3-2?,12-4+
InChIKeyJDHYCXXXSNUNCJ-XWDARJBFSA-N
MW223.15 g/mol
LogP1.42
Rot. Bonds4

About 2-methyl-3-(4,4,4-trifluoro-3-oxobut-1-enyl)iminopropanoic acid

2-methyl-3-(4,4,4-trifluoro-3-oxobut-1-enyl)iminopropanoic acid (PubChem CID 90761730) has the molecular formula C8H8F3NO3 and a molecular weight of 223.15 g/mol. Its IUPAC name is 2-methyl-3-(4,4,4-trifluoro-3-oxobut-1-enyl)iminopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-(4,4,4-trifluoro-3-oxobut-1-enyl)iminopropanoic acid
PubChem CID90761730
Molecular FormulaC8H8F3NO3
Molecular Weight223.15 g/mol
Exact Mass223.05
IUPAC Name2-methyl-3-(4,4,4-trifluoro-3-oxobut-1-enyl)iminopropanoic acid
SMILESCC(/C=N/C=CC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H8F3NO3/c1-5(7(14)15)4-12-3-2-6(13)8(9,10)11/h2-5H,1H3,(H,14,15)/b3-2?,12-4+
InChIKeyJDHYCXXXSNUNCJ-XWDARJBFSA-N
XLogP1.42
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1,1,1-trifluorobut-3-en-2-one
CID 5471823
1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 28764950
3-(3,3-dimethylbutylimino)-2-methylpropanoic acid
CID 91526512
(E)-2,5-dimethylhex-3-enedioic acid
CID 22630170
3-(2-hydroxyethylimino)-2-methylpropanoic acid
CID 56628416
(E)-1,1,1-trifluoro-4-sulfanylbut-3-en-2-one
CID 88602335
(Z)-1,1,1,5,5,5-hexafluoro-4-propan-2-yloxypent-3-en-2-one
CID 118327341
(E)-1,1,1-trifluoro-4-methylsulfonylbut-3-en-2-one
CID 11424213
(E)-1,1,1-trifluoro-4-[[(1S)-1-phenylethyl]amino]but-3-en-2-one
CID 51387354
1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one
CID 86181399
bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);palladium;tri(propan-2-yl)phosphanium
CID 162495192
2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid
CID 2333354

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4,4,4-trifluoro-3-oxobut-1-enyl)iminopropanoic acid?
The IUPAC name of 2-methyl-3-(4,4,4-trifluoro-3-oxobut-1-enyl)iminopropanoic acid (CID 90761730) is 2-methyl-3-(4,4,4-trifluoro-3-oxobut-1-enyl)iminopropanoic acid.
What is the SMILES notation for 2-methyl-3-(4,4,4-trifluoro-3-oxobut-1-enyl)iminopropanoic acid?
The canonical SMILES for 2-methyl-3-(4,4,4-trifluoro-3-oxobut-1-enyl)iminopropanoic acid is CC(/C=N/C=CC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-3-(4,4,4-trifluoro-3-oxobut-1-enyl)iminopropanoic acid?
The InChIKey is JDHYCXXXSNUNCJ-XWDARJBFSA-N. The full InChI is InChI=1S/C8H8F3NO3/c1-5(7(14)15)4-12-3-2-6(13)8(9,10)11/h2-5H,1H3,(H,14,15)/b3-2?,12-4+.
What are the key properties of 2-methyl-3-(4,4,4-trifluoro-3-oxobut-1-enyl)iminopropanoic acid?
2-methyl-3-(4,4,4-trifluoro-3-oxobut-1-enyl)iminopropanoic acid has a molecular weight of 223.15 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4,4,4-trifluoro-3-oxobut-1-enyl)iminopropanoic acid is sourced from PubChem (CID 90761730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).