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

C13H16F3NO3 — CID 79266725

IUPAC2-[1-(2-hydroxy-5-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1ccc(O)c(C(C)N(CC(=O)O)CC(F)(F)F)c1
InChIInChI=1S/C13H16F3NO3/c1-8-3-4-11(18)10(5-8)9(2)17(6-12(19)20)7-13(14,15)16/h3-5,9,18H,6-7H2,1-2H3,(H,19,20)
InChIKeyFTNXOTIVVITELB-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.71
Rot. Bonds5

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

2-[1-(2-hydroxy-5-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79266725) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-[1-(2-hydroxy-5-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-(2-hydroxy-5-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79266725
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name2-[1-(2-hydroxy-5-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1ccc(O)c(C(C)N(CC(=O)O)CC(F)(F)F)c1
InChIInChI=1S/C13H16F3NO3/c1-8-3-4-11(18)10(5-8)9(2)17(6-12(19)20)7-13(14,15)16/h3-5,9,18H,6-7H2,1-2H3,(H,19,20)
InChIKeyFTNXOTIVVITELB-UHFFFAOYSA-N
XLogP2.71
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2,4-dimethylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266650
2-[1-(2-hydroxy-5-methoxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79264175
2-[1-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266261
2-[cyclopentyl-[1-(2-hydroxy-5-methylphenyl)ethyl]amino]acetic acid
CID 65058314
2-[1-(2-nitrophenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263707
2-[1-(4-hydroxyphenyl)propan-2-yl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 115496221
2-[1-[4-(dimethylamino)phenyl]ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263704
2-[1-(4-ethoxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263710
2-[1-thiophen-3-ylethyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265960
2-[1-(2-hydroxyphenyl)ethyl-propylamino]acetic acid
CID 65064982
2-[1-(2-hydroxy-5-methoxyphenyl)ethyl-(2-methoxyethyl)amino]acetic acid
CID 65067057

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxy-5-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[1-(2-hydroxy-5-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79266725) is 2-[1-(2-hydroxy-5-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[1-(2-hydroxy-5-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[1-(2-hydroxy-5-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1ccc(O)c(C(C)N(CC(=O)O)CC(F)(F)F)c1.
What is the InChIKey of 2-[1-(2-hydroxy-5-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is FTNXOTIVVITELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-8-3-4-11(18)10(5-8)9(2)17(6-12(19)20)7-13(14,15)16/h3-5,9,18H,6-7H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-(2-hydroxy-5-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[1-(2-hydroxy-5-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 291.27 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxy-5-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79266725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).