(E)-4-(methylamino)but-2-enamide;2,2,2-trifluoroacetic acid

C7H11F3N2O3 — CID 170912285

IUPAC(E)-4-(methylamino)but-2-enamide;2,2,2-trifluoroacetic acid
SMILESCNC/C=C/C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H10N2O.C2HF3O2/c1-7-4-2-3-5(6)8;3-2(4,5)1(6)7/h2-3,7H,4H2,1H3,(H2,6,8);(H,6,7)/b3-2+;
InChIKeyMYWATNXBSCMRNX-SQQVDAMQSA-N
MW228.17 g/mol
LogP-0.12
Rot. Bonds3

About (E)-4-(methylamino)but-2-enamide;2,2,2-trifluoroacetic acid

(E)-4-(methylamino)but-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 170912285) has the molecular formula C7H11F3N2O3 and a molecular weight of 228.17 g/mol. Its IUPAC name is (E)-4-(methylamino)but-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(E)-4-(methylamino)but-2-enamide;2,2,2-trifluoroacetic acid
PubChem CID170912285
Molecular FormulaC7H11F3N2O3
Molecular Weight228.17 g/mol
Exact Mass228.07
IUPAC Name(E)-4-(methylamino)but-2-enamide;2,2,2-trifluoroacetic acid
SMILESCNC/C=C/C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H10N2O.C2HF3O2/c1-7-4-2-3-5(6)8;3-2(4,5)1(6)7/h2-3,7H,4H2,1H3,(H2,6,8);(H,6,7)/b3-2+;
InChIKeyMYWATNXBSCMRNX-SQQVDAMQSA-N
XLogP-0.12
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(methylamino)but-2-enoic acid
CID 148708866
5-(methylamino)pent-2-enamide
CID 90151348
5,5,5-trifluoropent-2-enamide
CID 154272221
(Z,2E)-2-ethylidene-5-(methylamino)pent-3-enamide
CID 143480404
2-(methylamino)ethanol;2,2,2-trifluoroacetic acid
CID 173051239
guanidine;2,2,2-trifluoroacetic acid;hydrochloride
CID 18698242
2-methylpropan-2-amine;2,2,2-trifluoroacetic acid;hydroiodide
CID 173177783
4-(methylamino)but-2-enoyl chloride
CID 123775248
butane;guanidine;2,2,2-trifluoroacetic acid
CID 173066595
pentane-2,4-dione;2,2,2-trifluoroacetic acid
CID 161201748
diaminomethylideneazanium;2,2,2-trifluoroacetic acid
CID 159933368
ethane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 87485820

Frequently Asked Questions

What is the IUPAC name of (E)-4-(methylamino)but-2-enamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (E)-4-(methylamino)but-2-enamide;2,2,2-trifluoroacetic acid (CID 170912285) is (E)-4-(methylamino)but-2-enamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (E)-4-(methylamino)but-2-enamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (E)-4-(methylamino)but-2-enamide;2,2,2-trifluoroacetic acid is CNC/C=C/C(N)=O.O=C(O)C(F)(F)F.
What is the InChIKey of (E)-4-(methylamino)but-2-enamide;2,2,2-trifluoroacetic acid?
The InChIKey is MYWATNXBSCMRNX-SQQVDAMQSA-N. The full InChI is InChI=1S/C5H10N2O.C2HF3O2/c1-7-4-2-3-5(6)8;3-2(4,5)1(6)7/h2-3,7H,4H2,1H3,(H2,6,8);(H,6,7)/b3-2+;.
What are the key properties of (E)-4-(methylamino)but-2-enamide;2,2,2-trifluoroacetic acid?
(E)-4-(methylamino)but-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 228.17 g/mol, XLogP of -0.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(methylamino)but-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170912285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).