(2E)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienamide

C16H24FNO — CID 144683872

IUPAC(2E)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienamide
SMILESC=C/C=C(\C=C(/C)F)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C16H24FNO/c1-5-7-14(10-12(3)17)16(19)18-15-9-6-8-11(2)13(15)4/h5,7,10-11,13,15H,1,6,8-9H2,2-4H3,(H,18,19)/b12-10+,14-7+/t11-,13-,15+/m0/s1
InChIKeyWMVUXAGWBJUFGK-QKRRJQJTSA-N
MW265.37 g/mol
LogP3.91
Rot. Bonds4

About (2E)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienamide

(2E)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienamide (PubChem CID 144683872) has the molecular formula C16H24FNO and a molecular weight of 265.37 g/mol. Its IUPAC name is (2E)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienamide
PubChem CID144683872
Molecular FormulaC16H24FNO
Molecular Weight265.37 g/mol
Exact Mass265.18
IUPAC Name(2E)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienamide
SMILESC=C/C=C(\C=C(/C)F)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C16H24FNO/c1-5-7-14(10-12(3)17)16(19)18-15-9-6-8-11(2)13(15)4/h5,7,10-11,13,15H,1,6,8-9H2,2-4H3,(H,18,19)/b12-10+,14-7+/t11-,13-,15+/m0/s1
InChIKeyWMVUXAGWBJUFGK-QKRRJQJTSA-N
XLogP3.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.37
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienamide?
The IUPAC name of (2E)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienamide (CID 144683872) is (2E)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienamide.
What is the SMILES notation for (2E)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienamide?
The canonical SMILES for (2E)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienamide is C=C/C=C(\C=C(/C)F)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C.
What is the InChIKey of (2E)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienamide?
The InChIKey is WMVUXAGWBJUFGK-QKRRJQJTSA-N. The full InChI is InChI=1S/C16H24FNO/c1-5-7-14(10-12(3)17)16(19)18-15-9-6-8-11(2)13(15)4/h5,7,10-11,13,15H,1,6,8-9H2,2-4H3,(H,18,19)/b12-10+,14-7+/t11-,13-,15+/m0/s1.
What are the key properties of (2E)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienamide?
(2E)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienamide has a molecular weight of 265.37 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienamide is sourced from PubChem (CID 144683872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).