2-[but-3-en-2-yl(2,2,2-trifluoroethyl)amino]acetic acid

C8H12F3NO2 — CID 79258697

IUPAC2-[but-3-en-2-yl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESC=CC(C)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-3-6(2)12(4-7(13)14)5-8(9,10)11/h3,6H,1,4-5H2,2H3,(H,13,14)
InChIKeyDYWXGSRGDQAGPY-UHFFFAOYSA-N
MW211.18 g/mol
LogP1.51
Rot. Bonds5

About 2-[but-3-en-2-yl(2,2,2-trifluoroethyl)amino]acetic acid

2-[but-3-en-2-yl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258697) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is 2-[but-3-en-2-yl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[but-3-en-2-yl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258697
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name2-[but-3-en-2-yl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESC=CC(C)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-3-6(2)12(4-7(13)14)5-8(9,10)11/h3,6H,1,4-5H2,2H3,(H,13,14)
InChIKeyDYWXGSRGDQAGPY-UHFFFAOYSA-N
XLogP1.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.51
H-Bond Donors ≤ 51
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-3-en-2-yl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[but-3-en-2-yl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258697) is 2-[but-3-en-2-yl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[but-3-en-2-yl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[but-3-en-2-yl(2,2,2-trifluoroethyl)amino]acetic acid is C=CC(C)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[but-3-en-2-yl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is DYWXGSRGDQAGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-3-6(2)12(4-7(13)14)5-8(9,10)11/h3,6H,1,4-5H2,2H3,(H,13,14).
What are the key properties of 2-[but-3-en-2-yl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[but-3-en-2-yl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 211.18 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[but-3-en-2-yl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).