prop-2-ynyl 2-(dimethylamino)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate

C15H15F3N2O3 — CID 91677294

IUPACprop-2-ynyl 2-(dimethylamino)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate
SMILESC#CCOC(=O)c1cc(N(C)C(=O)C(F)(F)F)ccc1N(C)C
InChIInChI=1S/C15H15F3N2O3/c1-5-8-23-13(21)11-9-10(6-7-12(11)19(2)3)20(4)14(22)15(16,17)18/h1,6-7,9H,8H2,2-4H3
InChIKeyJSUNHHFWXBRPMP-UHFFFAOYSA-N
MW328.29 g/mol
LogP2.07
Rot. Bonds4

About prop-2-ynyl 2-(dimethylamino)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate

prop-2-ynyl 2-(dimethylamino)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate (PubChem CID 91677294) has the molecular formula C15H15F3N2O3 and a molecular weight of 328.29 g/mol. Its IUPAC name is prop-2-ynyl 2-(dimethylamino)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate.

Molecular Properties

Compound Nameprop-2-ynyl 2-(dimethylamino)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate
PubChem CID91677294
Molecular FormulaC15H15F3N2O3
Molecular Weight328.29 g/mol
Exact Mass328.10
IUPAC Nameprop-2-ynyl 2-(dimethylamino)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate
SMILESC#CCOC(=O)c1cc(N(C)C(=O)C(F)(F)F)ccc1N(C)C
InChIInChI=1S/C15H15F3N2O3/c1-5-8-23-13(21)11-9-10(6-7-12(11)19(2)3)20(4)14(22)15(16,17)18/h1,6-7,9H,8H2,2-4H3
InChIKeyJSUNHHFWXBRPMP-UHFFFAOYSA-N
XLogP2.07
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-(dimethylamino)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate?
The IUPAC name of prop-2-ynyl 2-(dimethylamino)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate (CID 91677294) is prop-2-ynyl 2-(dimethylamino)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate.
What is the SMILES notation for prop-2-ynyl 2-(dimethylamino)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate?
The canonical SMILES for prop-2-ynyl 2-(dimethylamino)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate is C#CCOC(=O)c1cc(N(C)C(=O)C(F)(F)F)ccc1N(C)C.
What is the InChIKey of prop-2-ynyl 2-(dimethylamino)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate?
The InChIKey is JSUNHHFWXBRPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3/c1-5-8-23-13(21)11-9-10(6-7-12(11)19(2)3)20(4)14(22)15(16,17)18/h1,6-7,9H,8H2,2-4H3.
What are the key properties of prop-2-ynyl 2-(dimethylamino)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate?
prop-2-ynyl 2-(dimethylamino)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate has a molecular weight of 328.29 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-(dimethylamino)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate is sourced from PubChem (CID 91677294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).