2-[benzyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]acetic acid

C13H14F3NO4 — CID 119197011

IUPAC2-[benzyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)C(=O)COCC(F)(F)F
InChIInChI=1S/C13H14F3NO4/c14-13(15,16)9-21-8-11(18)17(7-12(19)20)6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,19,20)
InChIKeyWNOYLIIXQZCIQH-UHFFFAOYSA-N
MW305.25 g/mol
LogP1.68
Rot. Bonds7

About 2-[benzyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]acetic acid

2-[benzyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]acetic acid (PubChem CID 119197011) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is 2-[benzyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]acetic acid
PubChem CID119197011
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Name2-[benzyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)C(=O)COCC(F)(F)F
InChIInChI=1S/C13H14F3NO4/c14-13(15,16)9-21-8-11(18)17(7-12(19)20)6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,19,20)
InChIKeyWNOYLIIXQZCIQH-UHFFFAOYSA-N
XLogP1.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl-[2-(2-phenylethoxy)acetyl]amino]acetic acid
CID 119196933
2-[[2-(2-methoxyethoxy)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197080
N-(2-aminoethyl)-N-(2-phenylethyl)-2-(2,2,2-trifluoroethoxy)acetamide;hydrochloride
CID 120884359
2-[carboxymethyl-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetic acid
CID 58275074
2-[benzyl(4,4-dimethylpentanoyl)amino]acetic acid
CID 119196880
2-[benzyl(4-ethoxybutanoyl)amino]acetic acid
CID 119196973
2-[2-phenylethyl-(2-phenylmethoxyacetyl)amino]acetic acid
CID 119347329
N-benzyl-2-ethoxy-N-propylacetamide
CID 60655890
2-[benzyl-[2-(2-methylcyclohexyl)oxyacetyl]amino]acetic acid
CID 119197073
2-[3,3-dimethylbutanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197079
N-[4-[benzyl(methyl)amino]phenyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 87029555
N-[[3-(aminomethyl)phenyl]methyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide
CID 103205359

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]acetic acid?
The IUPAC name of 2-[benzyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]acetic acid (CID 119197011) is 2-[benzyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[benzyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]acetic acid?
The canonical SMILES for 2-[benzyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]acetic acid is O=C(O)CN(Cc1ccccc1)C(=O)COCC(F)(F)F.
What is the InChIKey of 2-[benzyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]acetic acid?
The InChIKey is WNOYLIIXQZCIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4/c14-13(15,16)9-21-8-11(18)17(7-12(19)20)6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,19,20).
What are the key properties of 2-[benzyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]acetic acid?
2-[benzyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]acetic acid has a molecular weight of 305.25 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]acetic acid is sourced from PubChem (CID 119197011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).