2-[1-(2,5-dihydroxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid

C12H14F3NO4 — CID 79266512

IUPAC2-[1-(2,5-dihydroxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(c1cc(O)ccc1O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H14F3NO4/c1-7(9-4-8(17)2-3-10(9)18)16(5-11(19)20)6-12(13,14)15/h2-4,7,17-18H,5-6H2,1H3,(H,19,20)
InChIKeyOZHJPRRQZQFJFC-UHFFFAOYSA-N
MW293.24 g/mol
LogP2.11
Rot. Bonds5

About 2-[1-(2,5-dihydroxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[1-(2,5-dihydroxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79266512) has the molecular formula C12H14F3NO4 and a molecular weight of 293.24 g/mol. Its IUPAC name is 2-[1-(2,5-dihydroxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-(2,5-dihydroxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79266512
Molecular FormulaC12H14F3NO4
Molecular Weight293.24 g/mol
Exact Mass293.09
IUPAC Name2-[1-(2,5-dihydroxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(c1cc(O)ccc1O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H14F3NO4/c1-7(9-4-8(17)2-3-10(9)18)16(5-11(19)20)6-12(13,14)15/h2-4,7,17-18H,5-6H2,1H3,(H,19,20)
InChIKeyOZHJPRRQZQFJFC-UHFFFAOYSA-N
XLogP2.11
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dihydroxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[1-(2,5-dihydroxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79266512) is 2-[1-(2,5-dihydroxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[1-(2,5-dihydroxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[1-(2,5-dihydroxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid is CC(c1cc(O)ccc1O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[1-(2,5-dihydroxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is OZHJPRRQZQFJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4/c1-7(9-4-8(17)2-3-10(9)18)16(5-11(19)20)6-12(13,14)15/h2-4,7,17-18H,5-6H2,1H3,(H,19,20).
What are the key properties of 2-[1-(2,5-dihydroxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[1-(2,5-dihydroxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 293.24 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dihydroxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79266512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).