2,2-dimethyl-3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid

C13H14F3NO3 — CID 82821771

IUPAC2,2-dimethyl-3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid
SMILESCC(C)(C(=O)O)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO3/c1-12(2,11(19)20)10(18)17-7-8-3-5-9(6-4-8)13(14,15)16/h3-6H,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeySUNHPPCGCWELMZ-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.43
Rot. Bonds4

About 2,2-dimethyl-3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid

2,2-dimethyl-3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid (PubChem CID 82821771) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid
PubChem CID82821771
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name2,2-dimethyl-3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid
SMILESCC(C)(C(=O)O)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO3/c1-12(2,11(19)20)10(18)17-7-8-3-5-9(6-4-8)13(14,15)16/h3-6H,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeySUNHPPCGCWELMZ-UHFFFAOYSA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 79814612
ethane;N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 144998983
2,2-dimethyl-N-(pyridin-4-ylmethyl)-N'-[4-(trifluoromethyl)phenyl]propanediamide
CID 108963741
2-[methyl-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]amino]acetic acid
CID 62879277
2-methyl-2-(2-oxoazetidin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 1495534
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 16757561
N-benzyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanediamide
CID 108961616
2-acetamido-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 143901871
2-(4-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052812
3-(tert-butylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 62879787
(2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid
CID 93056728

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid (CID 82821771) is 2,2-dimethyl-3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid is CC(C)(C(=O)O)C(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,2-dimethyl-3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The InChIKey is SUNHPPCGCWELMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-12(2,11(19)20)10(18)17-7-8-3-5-9(6-4-8)13(14,15)16/h3-6H,7H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2,2-dimethyl-3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
2,2-dimethyl-3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid has a molecular weight of 289.25 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid is sourced from PubChem (CID 82821771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).