2-methyl-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid

C13H14F3NO4 — CID 119187579

IUPAC2-methyl-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid
SMILESCC(C)(NC(=O)c1ccc(OCC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C13H14F3NO4/c1-12(2,11(19)20)17-10(18)8-3-5-9(6-4-8)21-7-13(14,15)16/h3-6H,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyXGWOUTICWHKHIZ-UHFFFAOYSA-N
MW305.25 g/mol
LogP2.22
Rot. Bonds5

About 2-methyl-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid

2-methyl-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid (PubChem CID 119187579) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is 2-methyl-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid
PubChem CID119187579
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Name2-methyl-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid
SMILESCC(C)(NC(=O)c1ccc(OCC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C13H14F3NO4/c1-12(2,11(19)20)17-10(18)8-3-5-9(6-4-8)21-7-13(14,15)16/h3-6H,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyXGWOUTICWHKHIZ-UHFFFAOYSA-N
XLogP2.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(2-methoxyethoxy)benzoyl]amino]-2-methylpropanoic acid
CID 75383535
2-[(4-acetyloxybenzoyl)amino]-2-methylpropanoic acid
CID 11623115
2-methyl-2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid
CID 120515987
2-[(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 45122380
4-ethyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 134010354
4-methoxy-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]butanoic acid
CID 120702424
1-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]ethanone
CID 176900313
2-hydroxy-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one
CID 146537121
methyl 2-[(4-ethoxybenzoyl)amino]-2-methylpropanoate
CID 31922197
N-[4-(2-methylpropanoylamino)phenyl]-4-(2,2,2-trifluoroethoxy)benzamide
CID 55606042
2-[[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]-2-methylpropanoic acid
CID 119187712
N-(2-phenylbutyl)-4-(2,2,2-trifluoroethoxy)benzamide
CID 55607000

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid (CID 119187579) is 2-methyl-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid is CC(C)(NC(=O)c1ccc(OCC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid?
The InChIKey is XGWOUTICWHKHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4/c1-12(2,11(19)20)17-10(18)8-3-5-9(6-4-8)21-7-13(14,15)16/h3-6H,7H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-methyl-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid?
2-methyl-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid has a molecular weight of 305.25 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid is sourced from PubChem (CID 119187579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).