[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-methylbut-2-enoate

C15H16F3NO3 — CID 8759888

IUPAC[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)O[C@H](C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H16F3NO3/c1-9(2)8-13(20)22-10(3)14(21)19-12-6-4-11(5-7-12)15(16,17)18/h4-8,10H,1-3H3,(H,19,21)/t10-/m1/s1
InChIKeyWFZSKOIBHVENLQ-SNVBAGLBSA-N
MW315.29 g/mol
LogP3.54
Rot. Bonds4

About [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-methylbut-2-enoate

[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-methylbut-2-enoate (PubChem CID 8759888) has the molecular formula C15H16F3NO3 and a molecular weight of 315.29 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-methylbut-2-enoate
PubChem CID8759888
Molecular FormulaC15H16F3NO3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Name[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)O[C@H](C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H16F3NO3/c1-9(2)8-13(20)22-10(3)14(21)19-12-6-4-11(5-7-12)15(16,17)18/h4-8,10H,1-3H3,(H,19,21)/t10-/m1/s1
InChIKeyWFZSKOIBHVENLQ-SNVBAGLBSA-N
XLogP3.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838301
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(4-acetamidophenyl)acetate
CID 8611022
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-methylbut-2-enoate
CID 42901186
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935247
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 42972929
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2506483
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] cyclopropanecarboxylate
CID 2511069
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3,3-dimethylbutanoate
CID 7950830
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838434
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 46791659
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 4233466
2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 51108589

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-methylbut-2-enoate?
The IUPAC name of [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-methylbut-2-enoate (CID 8759888) is [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-methylbut-2-enoate is CC(C)=CC(=O)O[C@H](C)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-methylbut-2-enoate?
The InChIKey is WFZSKOIBHVENLQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H16F3NO3/c1-9(2)8-13(20)22-10(3)14(21)19-12-6-4-11(5-7-12)15(16,17)18/h4-8,10H,1-3H3,(H,19,21)/t10-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-methylbut-2-enoate?
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-methylbut-2-enoate has a molecular weight of 315.29 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 8759888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).