(E,2S)-6,6,6-trifluoro-2-hydroxy-N-methoxy-N,5-dimethylhex-4-enamide

C9H14F3NO3 — CID 142220293

IUPAC(E,2S)-6,6,6-trifluoro-2-hydroxy-N-methoxy-N,5-dimethylhex-4-enamide
SMILESCON(C)C(=O)[C@@H](O)C/C=C(\C)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-6(9(10,11)12)4-5-7(14)8(15)13(2)16-3/h4,7,14H,5H2,1-3H3/b6-4+/t7-/m0/s1
InChIKeyLUDKNNHZVUJTDG-KNIZRNDPSA-N
MW241.21 g/mol
LogP1.27
Rot. Bonds4

About (E,2S)-6,6,6-trifluoro-2-hydroxy-N-methoxy-N,5-dimethylhex-4-enamide

(E,2S)-6,6,6-trifluoro-2-hydroxy-N-methoxy-N,5-dimethylhex-4-enamide (PubChem CID 142220293) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is (E,2S)-6,6,6-trifluoro-2-hydroxy-N-methoxy-N,5-dimethylhex-4-enamide.

Molecular Properties

Compound Name(E,2S)-6,6,6-trifluoro-2-hydroxy-N-methoxy-N,5-dimethylhex-4-enamide
PubChem CID142220293
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name(E,2S)-6,6,6-trifluoro-2-hydroxy-N-methoxy-N,5-dimethylhex-4-enamide
SMILESCON(C)C(=O)[C@@H](O)C/C=C(\C)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-6(9(10,11)12)4-5-7(14)8(15)13(2)16-3/h4,7,14H,5H2,1-3H3/b6-4+/t7-/m0/s1
InChIKeyLUDKNNHZVUJTDG-KNIZRNDPSA-N
XLogP1.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2S)-6,6,6-trifluoro-2-hydroxy-N-methoxy-N,5-dimethylhex-4-enamide?
The IUPAC name of (E,2S)-6,6,6-trifluoro-2-hydroxy-N-methoxy-N,5-dimethylhex-4-enamide (CID 142220293) is (E,2S)-6,6,6-trifluoro-2-hydroxy-N-methoxy-N,5-dimethylhex-4-enamide.
What is the SMILES notation for (E,2S)-6,6,6-trifluoro-2-hydroxy-N-methoxy-N,5-dimethylhex-4-enamide?
The canonical SMILES for (E,2S)-6,6,6-trifluoro-2-hydroxy-N-methoxy-N,5-dimethylhex-4-enamide is CON(C)C(=O)[C@@H](O)C/C=C(\C)C(F)(F)F.
What is the InChIKey of (E,2S)-6,6,6-trifluoro-2-hydroxy-N-methoxy-N,5-dimethylhex-4-enamide?
The InChIKey is LUDKNNHZVUJTDG-KNIZRNDPSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-6(9(10,11)12)4-5-7(14)8(15)13(2)16-3/h4,7,14H,5H2,1-3H3/b6-4+/t7-/m0/s1.
What are the key properties of (E,2S)-6,6,6-trifluoro-2-hydroxy-N-methoxy-N,5-dimethylhex-4-enamide?
(E,2S)-6,6,6-trifluoro-2-hydroxy-N-methoxy-N,5-dimethylhex-4-enamide has a molecular weight of 241.21 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-6,6,6-trifluoro-2-hydroxy-N-methoxy-N,5-dimethylhex-4-enamide is sourced from PubChem (CID 142220293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).