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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Related Compounds

2-[but-2-ynyl(2-methoxyethyl)amino]acetic acid
CID 62310172
2-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258275
2-[decyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266101
2-[(4-hydroxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266500
2-[6-hydroxyhexyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 107704620
2-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258337
2-[(2-hydroxy-2-methylpropyl)-prop-2-ynylamino]acetic acid
CID 79274217
2-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257938
2-[[4-(hydroxymethyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 113365882
2-[bis(carboxymethyl)amino]acetic acid
CID 22440005
2-[[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79262438
2-[propyl-[2-(trifluoromethylsulfanyl)ethyl]amino]acetic acid
CID 116616761

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).