(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid;hydrochloride

C7H11ClF3NO2 — CID 119032096

IUPAC(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid;hydrochloride
SMILESCN(C/C=C/C(=O)O)CC(F)(F)F.Cl
InChIInChI=1S/C7H10F3NO2.ClH/c1-11(5-7(8,9)10)4-2-3-6(12)13;/h2-3H,4-5H2,1H3,(H,12,13);1H/b3-2+;
InChIKeyOXYXWBXVAXXBPS-SQQVDAMQSA-N
MW233.62 g/mol
LogP1.54
Rot. Bonds4

About (E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid;hydrochloride

(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid;hydrochloride (PubChem CID 119032096) has the molecular formula C7H11ClF3NO2 and a molecular weight of 233.62 g/mol. Its IUPAC name is (E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid;hydrochloride
PubChem CID119032096
Molecular FormulaC7H11ClF3NO2
Molecular Weight233.62 g/mol
Exact Mass233.04
IUPAC Name(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid;hydrochloride
SMILESCN(C/C=C/C(=O)O)CC(F)(F)F.Cl
InChIInChI=1S/C7H10F3NO2.ClH/c1-11(5-7(8,9)10)4-2-3-6(12)13;/h2-3H,4-5H2,1H3,(H,12,13);1H/b3-2+;
InChIKeyOXYXWBXVAXXBPS-SQQVDAMQSA-N
XLogP1.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.62
LogP ≤ 51.54
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid;hydrochloride?
The IUPAC name of (E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid;hydrochloride (CID 119032096) is (E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid;hydrochloride is CN(C/C=C/C(=O)O)CC(F)(F)F.Cl.
What is the InChIKey of (E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid;hydrochloride?
The InChIKey is OXYXWBXVAXXBPS-SQQVDAMQSA-N. The full InChI is InChI=1S/C7H10F3NO2.ClH/c1-11(5-7(8,9)10)4-2-3-6(12)13;/h2-3H,4-5H2,1H3,(H,12,13);1H/b3-2+;.
What are the key properties of (E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid;hydrochloride?
(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid;hydrochloride has a molecular weight of 233.62 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid;hydrochloride is sourced from PubChem (CID 119032096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).