4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobut-2-enoic acid

C8H10F3NO3 — CID 77073231

IUPAC4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobut-2-enoic acid
SMILESCN(CCC(F)(F)F)C(=O)C=CC(=O)O
InChIInChI=1S/C8H10F3NO3/c1-12(5-4-8(9,10)11)6(13)2-3-7(14)15/h2-3H,4-5H2,1H3,(H,14,15)
InChIKeyZQPGDTJVDAFOEA-UHFFFAOYSA-N
MW225.17 g/mol
LogP1.04
Rot. Bonds4

About 4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobut-2-enoic acid

4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobut-2-enoic acid (PubChem CID 77073231) has the molecular formula C8H10F3NO3 and a molecular weight of 225.17 g/mol. Its IUPAC name is 4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobut-2-enoic acid
PubChem CID77073231
Molecular FormulaC8H10F3NO3
Molecular Weight225.17 g/mol
Exact Mass225.06
IUPAC Name4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobut-2-enoic acid
SMILESCN(CCC(F)(F)F)C(=O)C=CC(=O)O
InChIInChI=1S/C8H10F3NO3/c1-12(5-4-8(9,10)11)6(13)2-3-7(14)15/h2-3H,4-5H2,1H3,(H,14,15)
InChIKeyZQPGDTJVDAFOEA-UHFFFAOYSA-N
XLogP1.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-Diethylmaleamic acid
CID 1678749
(2E)-4-(methyl(2,2,2-trifluoroethyl)amino)but-2-enoic acid hydrochloride
CID 119032096
(E)-4-[methyl(3,3,3-trifluoropropyl)amino]but-2-enoic acid
CID 65537655
(Z)-4-(dibutylamino)-4-oxobut-2-enoic acid
CID 5354431
(2Z)-3-(Dipropylcarbamoyl)prop-2-enoic acid
CID 45022777
(E)-4-[di(propan-2-yl)amino]-4-oxobut-2-enoic acid
CID 139663114
(E)-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid
CID 43580109
(E)-4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid
CID 54874608
(E)-4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 54875345
(E)-4-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid
CID 54875373
(E)-4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid
CID 54875529
(E)-4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid
CID 54875536

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobut-2-enoic acid (CID 77073231) is 4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobut-2-enoic acid is CN(CCC(F)(F)F)C(=O)C=CC(=O)O.
What is the InChIKey of 4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is ZQPGDTJVDAFOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO3/c1-12(5-4-8(9,10)11)6(13)2-3-7(14)15/h2-3H,4-5H2,1H3,(H,14,15).
What are the key properties of 4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobut-2-enoic acid?
4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 225.17 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 77073231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).