2,2,2-trifluoro-N-[(E)-4-methoxy-2,2-dimethyl-5-oxohex-3-en-3-yl]acetamide

C11H16F3NO3 — CID 11265622

IUPAC2,2,2-trifluoro-N-[(E)-4-methoxy-2,2-dimethyl-5-oxohex-3-en-3-yl]acetamide
SMILESCO/C(C(C)=O)=C(/NC(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C11H16F3NO3/c1-6(16)7(18-5)8(10(2,3)4)15-9(17)11(12,13)14/h1-5H3,(H,15,17)/b8-7+
InChIKeyYHAUEDLECAHDSL-BQYQJAHWSA-N
MW267.25 g/mol
LogP2.16
Rot. Bonds3

About 2,2,2-trifluoro-N-[(E)-4-methoxy-2,2-dimethyl-5-oxohex-3-en-3-yl]acetamide

2,2,2-trifluoro-N-[(E)-4-methoxy-2,2-dimethyl-5-oxohex-3-en-3-yl]acetamide (PubChem CID 11265622) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(E)-4-methoxy-2,2-dimethyl-5-oxohex-3-en-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(E)-4-methoxy-2,2-dimethyl-5-oxohex-3-en-3-yl]acetamide
PubChem CID11265622
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Name2,2,2-trifluoro-N-[(E)-4-methoxy-2,2-dimethyl-5-oxohex-3-en-3-yl]acetamide
SMILESCO/C(C(C)=O)=C(/NC(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C11H16F3NO3/c1-6(16)7(18-5)8(10(2,3)4)15-9(17)11(12,13)14/h1-5H3,(H,15,17)/b8-7+
InChIKeyYHAUEDLECAHDSL-BQYQJAHWSA-N
XLogP2.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(E)-4-methoxy-2,2-dimethyl-5-oxohex-3-en-3-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(E)-4-methoxy-2,2-dimethyl-5-oxohex-3-en-3-yl]acetamide (CID 11265622) is 2,2,2-trifluoro-N-[(E)-4-methoxy-2,2-dimethyl-5-oxohex-3-en-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(E)-4-methoxy-2,2-dimethyl-5-oxohex-3-en-3-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(E)-4-methoxy-2,2-dimethyl-5-oxohex-3-en-3-yl]acetamide is CO/C(C(C)=O)=C(/NC(=O)C(F)(F)F)C(C)(C)C.
What is the InChIKey of 2,2,2-trifluoro-N-[(E)-4-methoxy-2,2-dimethyl-5-oxohex-3-en-3-yl]acetamide?
The InChIKey is YHAUEDLECAHDSL-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H16F3NO3/c1-6(16)7(18-5)8(10(2,3)4)15-9(17)11(12,13)14/h1-5H3,(H,15,17)/b8-7+.
What are the key properties of 2,2,2-trifluoro-N-[(E)-4-methoxy-2,2-dimethyl-5-oxohex-3-en-3-yl]acetamide?
2,2,2-trifluoro-N-[(E)-4-methoxy-2,2-dimethyl-5-oxohex-3-en-3-yl]acetamide has a molecular weight of 267.25 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(E)-4-methoxy-2,2-dimethyl-5-oxohex-3-en-3-yl]acetamide is sourced from PubChem (CID 11265622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).