2-(but-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid

C8H12F3NO2 — CID 79788691

IUPAC2-(but-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC=CCNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-3-4-5-12-7(2,6(13)14)8(9,10)11/h3-4,12H,5H2,1-2H3,(H,13,14)
InChIKeyXLCGZYCNJOCWNT-UHFFFAOYSA-N
MW211.18 g/mol
LogP1.56
Rot. Bonds4

About 2-(but-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid

2-(but-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79788691) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is 2-(but-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(but-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79788691
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name2-(but-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC=CCNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-3-4-5-12-7(2,6(13)14)8(9,10)11/h3-4,12H,5H2,1-2H3,(H,13,14)
InChIKeyXLCGZYCNJOCWNT-UHFFFAOYSA-N
XLogP1.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(but-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(but-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid (CID 79788691) is 2-(but-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(but-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(but-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid is CC=CCNC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(but-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is XLCGZYCNJOCWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-3-4-5-12-7(2,6(13)14)8(9,10)11/h3-4,12H,5H2,1-2H3,(H,13,14).
What are the key properties of 2-(but-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(but-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 211.18 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79788691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).