2-[but-2-ynyl(2,2,2-trifluoroethyl)amino]acetic acid

C8H10F3NO2 — CID 79257955

IUPAC2-[but-2-ynyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC#CCN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C8H10F3NO2/c1-2-3-4-12(5-7(13)14)6-8(9,10)11/h4-6H2,1H3,(H,13,14)
InChIKeyLPZKSPANWATRSO-UHFFFAOYSA-N
MW209.17 g/mol
LogP0.96
Rot. Bonds4

About 2-[but-2-ynyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[but-2-ynyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79257955) has the molecular formula C8H10F3NO2 and a molecular weight of 209.17 g/mol. Its IUPAC name is 2-[but-2-ynyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[but-2-ynyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79257955
Molecular FormulaC8H10F3NO2
Molecular Weight209.17 g/mol
Exact Mass209.07
IUPAC Name2-[but-2-ynyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC#CCN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C8H10F3NO2/c1-2-3-4-12(5-7(13)14)6-8(9,10)11/h4-6H2,1H3,(H,13,14)
InChIKeyLPZKSPANWATRSO-UHFFFAOYSA-N
XLogP0.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.17
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[but-2-ynyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[but-2-ynyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79257955) is 2-[but-2-ynyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[but-2-ynyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[but-2-ynyl(2,2,2-trifluoroethyl)amino]acetic acid is CC#CCN(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[but-2-ynyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is LPZKSPANWATRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO2/c1-2-3-4-12(5-7(13)14)6-8(9,10)11/h4-6H2,1H3,(H,13,14).
What are the key properties of 2-[but-2-ynyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[but-2-ynyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 209.17 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[but-2-ynyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79257955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).