3-[methyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid

C6H8F3NO2 — CID 79896237

IUPAC3-[methyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid
SMILESCN(C=CC(=O)O)CC(F)(F)F
InChIInChI=1S/C6H8F3NO2/c1-10(3-2-5(11)12)4-6(7,8)9/h2-3H,4H2,1H3,(H,11,12)
InChIKeySPXYXSDUBSPOJQ-UHFFFAOYSA-N
MW183.13 g/mol
LogP1.08
Rot. Bonds3

About 3-[methyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid

3-[methyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid (PubChem CID 79896237) has the molecular formula C6H8F3NO2 and a molecular weight of 183.13 g/mol. Its IUPAC name is 3-[methyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name3-[methyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid
PubChem CID79896237
Molecular FormulaC6H8F3NO2
Molecular Weight183.13 g/mol
Exact Mass183.05
IUPAC Name3-[methyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid
SMILESCN(C=CC(=O)O)CC(F)(F)F
InChIInChI=1S/C6H8F3NO2/c1-10(3-2-5(11)12)4-6(7,8)9/h2-3H,4H2,1H3,(H,11,12)
InChIKeySPXYXSDUBSPOJQ-UHFFFAOYSA-N
XLogP1.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.13
LogP ≤ 51.08
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 3-[methyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid?
The IUPAC name of 3-[methyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid (CID 79896237) is 3-[methyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid.
What is the SMILES notation for 3-[methyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid?
The canonical SMILES for 3-[methyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid is CN(C=CC(=O)O)CC(F)(F)F.
What is the InChIKey of 3-[methyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid?
The InChIKey is SPXYXSDUBSPOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO2/c1-10(3-2-5(11)12)4-6(7,8)9/h2-3H,4H2,1H3,(H,11,12).
What are the key properties of 3-[methyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid?
3-[methyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid has a molecular weight of 183.13 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid is sourced from PubChem (CID 79896237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).