ethyl 2-acetamido-2-(2,4-dimethylanilino)-3,3,3-trifluoropropanoate

C15H19F3N2O3 — CID 540538

IUPACethyl 2-acetamido-2-(2,4-dimethylanilino)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(NC(C)=O)(Nc1ccc(C)cc1C)C(F)(F)F
InChIInChI=1S/C15H19F3N2O3/c1-5-23-13(22)14(15(16,17)18,19-11(4)21)20-12-7-6-9(2)8-10(12)3/h6-8,20H,5H2,1-4H3,(H,19,21)
InChIKeyLHNUICSWWGGGMI-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.67
Rot. Bonds5

About ethyl 2-acetamido-2-(2,4-dimethylanilino)-3,3,3-trifluoropropanoate

ethyl 2-acetamido-2-(2,4-dimethylanilino)-3,3,3-trifluoropropanoate (PubChem CID 540538) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is ethyl 2-acetamido-2-(2,4-dimethylanilino)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-2-(2,4-dimethylanilino)-3,3,3-trifluoropropanoate
PubChem CID540538
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Nameethyl 2-acetamido-2-(2,4-dimethylanilino)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(NC(C)=O)(Nc1ccc(C)cc1C)C(F)(F)F
InChIInChI=1S/C15H19F3N2O3/c1-5-23-13(22)14(15(16,17)18,19-11(4)21)20-12-7-6-9(2)8-10(12)3/h6-8,20H,5H2,1-4H3,(H,19,21)
InChIKeyLHNUICSWWGGGMI-UHFFFAOYSA-N
XLogP2.67
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-(2-methoxyanilino)propanoate
CID 7037440
ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate
CID 7037296
ethyl (2R)-2-[3-[[(2R)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 40877443
ethyl (2R)-2-[4-[[(2R)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 40781151
ethyl (2S)-2-acetamido-2-(4-butoxyanilino)-3,3,3-trifluoropropanoate
CID 40553046
ethyl (2R)-3,3,3-trifluoro-2-(2-methylanilino)-2-(propan-2-yloxycarbonylamino)propanoate
CID 6583146
ethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate
CID 573157
ethyl 2-(2-chloroanilino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 2802325
ethyl 2-(butanoylamino)-2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoropropanoate
CID 537859
ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate
CID 7037329
ethyl (2R)-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]-2-(propanoylamino)propanoate
CID 42587164
ethyl 2-acetamido-3,3,3-trifluoro-2-(2-methoxyethylamino)propanoate
CID 3816115

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-2-(2,4-dimethylanilino)-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-acetamido-2-(2,4-dimethylanilino)-3,3,3-trifluoropropanoate (CID 540538) is ethyl 2-acetamido-2-(2,4-dimethylanilino)-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-acetamido-2-(2,4-dimethylanilino)-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-acetamido-2-(2,4-dimethylanilino)-3,3,3-trifluoropropanoate is CCOC(=O)C(NC(C)=O)(Nc1ccc(C)cc1C)C(F)(F)F.
What is the InChIKey of ethyl 2-acetamido-2-(2,4-dimethylanilino)-3,3,3-trifluoropropanoate?
The InChIKey is LHNUICSWWGGGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c1-5-23-13(22)14(15(16,17)18,19-11(4)21)20-12-7-6-9(2)8-10(12)3/h6-8,20H,5H2,1-4H3,(H,19,21).
What are the key properties of ethyl 2-acetamido-2-(2,4-dimethylanilino)-3,3,3-trifluoropropanoate?
ethyl 2-acetamido-2-(2,4-dimethylanilino)-3,3,3-trifluoropropanoate has a molecular weight of 332.32 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-2-(2,4-dimethylanilino)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 540538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).