2-methyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid

C7H10F3NO2 — CID 103235293

IUPAC2-methyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
SMILESCC(=CCNCC(F)(F)F)C(=O)O
InChIInChI=1S/C7H10F3NO2/c1-5(6(12)13)2-3-11-4-7(8,9)10/h2,11H,3-4H2,1H3,(H,12,13)
InChIKeyWMZODDFMVZDTGT-UHFFFAOYSA-N
MW197.16 g/mol
LogP1.17
Rot. Bonds4

About 2-methyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid

2-methyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid (PubChem CID 103235293) has the molecular formula C7H10F3NO2 and a molecular weight of 197.16 g/mol. Its IUPAC name is 2-methyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
PubChem CID103235293
Molecular FormulaC7H10F3NO2
Molecular Weight197.16 g/mol
Exact Mass197.07
IUPAC Name2-methyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
SMILESCC(=CCNCC(F)(F)F)C(=O)O
InChIInChI=1S/C7H10F3NO2/c1-5(6(12)13)2-3-11-4-7(8,9)10/h2,11H,3-4H2,1H3,(H,12,13)
InChIKeyWMZODDFMVZDTGT-UHFFFAOYSA-N
XLogP1.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-amino-2-(fluoromethyl)but-2-enoic acid
CID 44378095
4-Amino-2-methylbut-2-enoic acid
CID 10103145
CID 54336498
CID 54336498
2-[(2,2-Difluoropropylamino)methyl]prop-2-enoic acid
CID 163461413
2-[(2,2-Difluoroethylamino)methyl]pent-2-enoic acid
CID 166651800
(Z)-4-amino-2-(trifluoromethyl)but-2-enoic acid
CID 10397200
(E)-4-amino-2-(trifluoromethyl)but-2-enoic acid
CID 10397201
2-Methyl-4-[methyl(3,3,3-trifluoropropyl)amino]but-2-enoic acid
CID 77074141
4-[Ethyl(2,2,2-trifluoroethyl)amino]-2-methylbut-2-enoic acid
CID 77074853
2-Methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 77075064
(E)-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
CID 103235306
3-Methyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
CID 103235308

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid?
The IUPAC name of 2-methyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid (CID 103235293) is 2-methyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid?
The canonical SMILES for 2-methyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid is CC(=CCNCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid?
The InChIKey is WMZODDFMVZDTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO2/c1-5(6(12)13)2-3-11-4-7(8,9)10/h2,11H,3-4H2,1H3,(H,12,13).
What are the key properties of 2-methyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid?
2-methyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid has a molecular weight of 197.16 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid is sourced from PubChem (CID 103235293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).