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

C13H16F3NO4 — CID 79264175

IUPAC2-[1-(2-hydroxy-5-methoxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCOc1ccc(O)c(C(C)N(CC(=O)O)CC(F)(F)F)c1
InChIInChI=1S/C13H16F3NO4/c1-8(10-5-9(21-2)3-4-11(10)18)17(6-12(19)20)7-13(14,15)16/h3-5,8,18H,6-7H2,1-2H3,(H,19,20)
InChIKeyIVQCBZJWJYLZRT-UHFFFAOYSA-N
MW307.27 g/mol
LogP2.41
Rot. Bonds6

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

2-[1-(2-hydroxy-5-methoxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79264175) has the molecular formula C13H16F3NO4 and a molecular weight of 307.27 g/mol. Its IUPAC name is 2-[1-(2-hydroxy-5-methoxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-(2-hydroxy-5-methoxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79264175
Molecular FormulaC13H16F3NO4
Molecular Weight307.27 g/mol
Exact Mass307.10
IUPAC Name2-[1-(2-hydroxy-5-methoxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCOc1ccc(O)c(C(C)N(CC(=O)O)CC(F)(F)F)c1
InChIInChI=1S/C13H16F3NO4/c1-8(10-5-9(21-2)3-4-11(10)18)17(6-12(19)20)7-13(14,15)16/h3-5,8,18H,6-7H2,1-2H3,(H,19,20)
InChIKeyIVQCBZJWJYLZRT-UHFFFAOYSA-N
XLogP2.41
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2,5-dihydroxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266512
2-[1-(2-hydroxy-5-methoxyphenyl)ethyl-(2-methoxyethyl)amino]acetic acid
CID 65067057
2-[1-(2-hydroxy-5-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266725
2-[butan-2-yl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]acetic acid
CID 65057985
2-[1-(4-ethoxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263710
2-[1-(2,5-dimethoxyphenyl)ethyl-(2-methoxyethyl)amino]acetic acid
CID 65067105
5-methoxy-2-[1-[propyl(2,2,2-trifluoroethyl)amino]ethyl]phenol
CID 82982580
3-[ethyl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]-2-methylpropanoic acid
CID 65061561
2-[1-(2,4-dimethylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266650
4-methoxy-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol
CID 82982576
5-methoxy-2-[1-[methyl(2,2,2-trifluoroethyl)amino]ethyl]phenol
CID 82982095
4-methoxy-2-[1-(2,2,2-trifluoroethoxyamino)ethyl]phenol
CID 82712637

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxy-5-methoxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[1-(2-hydroxy-5-methoxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79264175) is 2-[1-(2-hydroxy-5-methoxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[1-(2-hydroxy-5-methoxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[1-(2-hydroxy-5-methoxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid is COc1ccc(O)c(C(C)N(CC(=O)O)CC(F)(F)F)c1.
What is the InChIKey of 2-[1-(2-hydroxy-5-methoxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is IVQCBZJWJYLZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO4/c1-8(10-5-9(21-2)3-4-11(10)18)17(6-12(19)20)7-13(14,15)16/h3-5,8,18H,6-7H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-(2-hydroxy-5-methoxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[1-(2-hydroxy-5-methoxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 307.27 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxy-5-methoxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79264175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).