4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide

C17H19FN2O3 — CID 170769113

IUPAC4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide
SMILESC#CC(=O)N(c1ccc(C)c(CF)c1)C1(C(N)=O)CCOCC1
InChIInChI=1S/C17H19FN2O3/c1-3-15(21)20(14-5-4-12(2)13(10-14)11-18)17(16(19)22)6-8-23-9-7-17/h1,4-5,10H,6-9,11H2,2H3,(H2,19,22)
InChIKeyKFADLNWMXFMVJS-UHFFFAOYSA-N
MW318.35 g/mol
LogP1.47
Rot. Bonds4

About 4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide

4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide (PubChem CID 170769113) has the molecular formula C17H19FN2O3 and a molecular weight of 318.35 g/mol. Its IUPAC name is 4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide
PubChem CID170769113
Molecular FormulaC17H19FN2O3
Molecular Weight318.35 g/mol
Exact Mass318.14
IUPAC Name4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide
SMILESC#CC(=O)N(c1ccc(C)c(CF)c1)C1(C(N)=O)CCOCC1
InChIInChI=1S/C17H19FN2O3/c1-3-15(21)20(14-5-4-12(2)13(10-14)11-18)17(16(19)22)6-8-23-9-7-17/h1,4-5,10H,6-9,11H2,2H3,(H2,19,22)
InChIKeyKFADLNWMXFMVJS-UHFFFAOYSA-N
XLogP1.47
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide?
The IUPAC name of 4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide (CID 170769113) is 4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide.
What is the SMILES notation for 4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide?
The canonical SMILES for 4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide is C#CC(=O)N(c1ccc(C)c(CF)c1)C1(C(N)=O)CCOCC1.
What is the InChIKey of 4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide?
The InChIKey is KFADLNWMXFMVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3/c1-3-15(21)20(14-5-4-12(2)13(10-14)11-18)17(16(19)22)6-8-23-9-7-17/h1,4-5,10H,6-9,11H2,2H3,(H2,19,22).
What are the key properties of 4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide?
4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide has a molecular weight of 318.35 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide is sourced from PubChem (CID 170769113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).