2-[[2-(3-methylphenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C13H14F3NO4 — CID 79265254

IUPAC2-[[2-(3-methylphenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1cccc(OCC(=O)N(CC(=O)O)CC(F)(F)F)c1
InChIInChI=1S/C13H14F3NO4/c1-9-3-2-4-10(5-9)21-7-11(18)17(6-12(19)20)8-13(14,15)16/h2-5H,6-8H2,1H3,(H,19,20)
InChIKeyLQBVTZOBRCXUQB-UHFFFAOYSA-N
MW305.25 g/mol
LogP1.85
Rot. Bonds6

About 2-[[2-(3-methylphenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[2-(3-methylphenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79265254) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is 2-[[2-(3-methylphenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3-methylphenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79265254
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Name2-[[2-(3-methylphenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1cccc(OCC(=O)N(CC(=O)O)CC(F)(F)F)c1
InChIInChI=1S/C13H14F3NO4/c1-9-3-2-4-10(5-9)21-7-11(18)17(6-12(19)20)8-13(14,15)16/h2-5H,6-8H2,1H3,(H,19,20)
InChIKeyLQBVTZOBRCXUQB-UHFFFAOYSA-N
XLogP1.85
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,2-dimethylpropyl)-2-(3-methylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 56531141
2-[[2-(3-chlorophenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265064
2-[tert-butyl-[2-(3-methylphenoxy)acetyl]amino]acetic acid
CID 79266699
3-[ethyl-[2-(3-methylphenoxy)acetyl]amino]propanoic acid
CID 54899163
N-(2-hydroxyethyl)-3-(3-methylphenoxy)-N-(2,2,2-trifluoroethyl)propanamide
CID 103915390
2-[[2-(2-fluorophenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265053
N,N-bis(2-methoxyethyl)-2-(3-methylphenoxy)acetamide
CID 78762157
4-[methyl-[2-(3-methylphenoxy)acetyl]amino]butanoic acid
CID 43240315
2-[carboxymethyl-(2-phenoxyacetyl)amino]acetic acid
CID 63651467
2-(3-methylphenoxy)-N,N-di(propan-2-yl)acetamide
CID 892170
2-[ethyl-[4-(3-methylphenoxy)butanoyl]amino]acetic acid
CID 61022486
2-[ethyl-[2-(3-ethylphenoxy)acetyl]amino]acetic acid
CID 54900937

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methylphenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[2-(3-methylphenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79265254) is 2-[[2-(3-methylphenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-(3-methylphenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-(3-methylphenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1cccc(OCC(=O)N(CC(=O)O)CC(F)(F)F)c1.
What is the InChIKey of 2-[[2-(3-methylphenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is LQBVTZOBRCXUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4/c1-9-3-2-4-10(5-9)21-7-11(18)17(6-12(19)20)8-13(14,15)16/h2-5H,6-8H2,1H3,(H,19,20).
What are the key properties of 2-[[2-(3-methylphenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[2-(3-methylphenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 305.25 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methylphenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79265254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).