2-[[2-(4-methylphenyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C13H14F3NO3 — CID 79257969

IUPAC2-[[2-(4-methylphenyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1ccc(CC(=O)N(CC(=O)O)CC(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO3/c1-9-2-4-10(5-3-9)6-11(18)17(7-12(19)20)8-13(14,15)16/h2-5H,6-8H2,1H3,(H,19,20)
InChIKeyLETJXCWWISLWCZ-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.01
Rot. Bonds5

About 2-[[2-(4-methylphenyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[2-(4-methylphenyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79257969) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is 2-[[2-(4-methylphenyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-methylphenyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79257969
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name2-[[2-(4-methylphenyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1ccc(CC(=O)N(CC(=O)O)CC(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO3/c1-9-2-4-10(5-3-9)6-11(18)17(7-12(19)20)8-13(14,15)16/h2-5H,6-8H2,1H3,(H,19,20)
InChIKeyLETJXCWWISLWCZ-UHFFFAOYSA-N
XLogP2.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-methylphenyl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263453
N-butyl-2-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 78866721
N-ethyl-N-(2,2,2-trifluoroethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 78858653
2-[carboxymethyl-[3-(4-methylphenyl)propanoyl]amino]acetic acid
CID 63651230
2-[[2-(3-methylphenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265254
2-[4-(aminomethyl)phenyl]-N-propyl-N-(2,2,2-trifluoroethyl)acetamide
CID 63589444
2-[(2-methoxyacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79261024
N,N-dimethyl-2-(4-methylphenyl)acetamide
CID 4048798
2-[[2-(4-bromophenyl)acetyl]-ethylamino]acetic acid
CID 54901024
2-[(3-chloro-5-methylbenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 81322907
N-(2,2-dimethylpropyl)-2-(4-ethoxyphenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 56531117
2-(4-aminophenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 54904791

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methylphenyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[2-(4-methylphenyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79257969) is 2-[[2-(4-methylphenyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-(4-methylphenyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-(4-methylphenyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1ccc(CC(=O)N(CC(=O)O)CC(F)(F)F)cc1.
What is the InChIKey of 2-[[2-(4-methylphenyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is LETJXCWWISLWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-9-2-4-10(5-3-9)6-11(18)17(7-12(19)20)8-13(14,15)16/h2-5H,6-8H2,1H3,(H,19,20).
What are the key properties of 2-[[2-(4-methylphenyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[2-(4-methylphenyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 289.25 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methylphenyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79257969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).