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

C11H20F3NO3 — CID 142220292

IUPACethane;(E,2S)-6,6,6-trifluoro-2-hydroxy-N-methoxy-N,5-dimethylhex-4-enamide
SMILESCC.CON(C)C(=O)[C@@H](O)C/C=C(\C)C(F)(F)F
InChIInChI=1S/C9H14F3NO3.C2H6/c1-6(9(10,11)12)4-5-7(14)8(15)13(2)16-3;1-2/h4,7,14H,5H2,1-3H3;1-2H3/b6-4+;/t7-;/m0./s1
InChIKeyPXFIQWZGRAAUCL-TXYWNESVSA-N
MW271.28 g/mol
LogP2.29
Rot. Bonds4

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

ethane;(E,2S)-6,6,6-trifluoro-2-hydroxy-N-methoxy-N,5-dimethylhex-4-enamide (PubChem CID 142220292) has the molecular formula C11H20F3NO3 and a molecular weight of 271.28 g/mol. Its IUPAC name is ethane;(E,2S)-6,6,6-trifluoro-2-hydroxy-N-methoxy-N,5-dimethylhex-4-enamide.

Molecular Properties

Compound Nameethane;(E,2S)-6,6,6-trifluoro-2-hydroxy-N-methoxy-N,5-dimethylhex-4-enamide
PubChem CID142220292
Molecular FormulaC11H20F3NO3
Molecular Weight271.28 g/mol
Exact Mass271.14
IUPAC Nameethane;(E,2S)-6,6,6-trifluoro-2-hydroxy-N-methoxy-N,5-dimethylhex-4-enamide
SMILESCC.CON(C)C(=O)[C@@H](O)C/C=C(\C)C(F)(F)F
InChIInChI=1S/C9H14F3NO3.C2H6/c1-6(9(10,11)12)4-5-7(14)8(15)13(2)16-3;1-2/h4,7,14H,5H2,1-3H3;1-2H3/b6-4+;/t7-;/m0./s1
InChIKeyPXFIQWZGRAAUCL-TXYWNESVSA-N
XLogP2.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.29
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 ethane;(E,2S)-6,6,6-trifluoro-2-hydroxy-N-methoxy-N,5-dimethylhex-4-enamide?
The IUPAC name of ethane;(E,2S)-6,6,6-trifluoro-2-hydroxy-N-methoxy-N,5-dimethylhex-4-enamide (CID 142220292) is ethane;(E,2S)-6,6,6-trifluoro-2-hydroxy-N-methoxy-N,5-dimethylhex-4-enamide.
What is the SMILES notation for ethane;(E,2S)-6,6,6-trifluoro-2-hydroxy-N-methoxy-N,5-dimethylhex-4-enamide?
The canonical SMILES for ethane;(E,2S)-6,6,6-trifluoro-2-hydroxy-N-methoxy-N,5-dimethylhex-4-enamide is CC.CON(C)C(=O)[C@@H](O)C/C=C(\C)C(F)(F)F.
What is the InChIKey of ethane;(E,2S)-6,6,6-trifluoro-2-hydroxy-N-methoxy-N,5-dimethylhex-4-enamide?
The InChIKey is PXFIQWZGRAAUCL-TXYWNESVSA-N. The full InChI is InChI=1S/C9H14F3NO3.C2H6/c1-6(9(10,11)12)4-5-7(14)8(15)13(2)16-3;1-2/h4,7,14H,5H2,1-3H3;1-2H3/b6-4+;/t7-;/m0./s1.
What are the key properties of ethane;(E,2S)-6,6,6-trifluoro-2-hydroxy-N-methoxy-N,5-dimethylhex-4-enamide?
ethane;(E,2S)-6,6,6-trifluoro-2-hydroxy-N-methoxy-N,5-dimethylhex-4-enamide has a molecular weight of 271.28 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E,2S)-6,6,6-trifluoro-2-hydroxy-N-methoxy-N,5-dimethylhex-4-enamide is sourced from PubChem (CID 142220292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).