3-[(1E,7Z)-3-fluoro-3,6,6-trimethylcycloocta-1,4,7-trien-1-yl]piperidine-2,6-dione

C16H20FNO2 — CID 174094733

IUPAC3-[(1E,7Z)-3-fluoro-3,6,6-trimethylcycloocta-1,4,7-trien-1-yl]piperidine-2,6-dione
SMILESCC1(C)C=CC(C)(F)/C=C(C2CCC(=O)NC2=O)\C=C/1
InChIInChI=1S/C16H20FNO2/c1-15(2)7-6-11(10-16(3,17)9-8-15)12-4-5-13(19)18-14(12)20/h6-10,12H,4-5H2,1-3H3,(H,18,19,20)/b7-6-,9-8?,11-10+
InChIKeyQZUHYDUFMZDNKW-BWFHWRBHSA-N
MW277.34 g/mol
LogP2.85
Rot. Bonds1

About 3-[(1E,7Z)-3-fluoro-3,6,6-trimethylcycloocta-1,4,7-trien-1-yl]piperidine-2,6-dione

3-[(1E,7Z)-3-fluoro-3,6,6-trimethylcycloocta-1,4,7-trien-1-yl]piperidine-2,6-dione (PubChem CID 174094733) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 3-[(1E,7Z)-3-fluoro-3,6,6-trimethylcycloocta-1,4,7-trien-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[(1E,7Z)-3-fluoro-3,6,6-trimethylcycloocta-1,4,7-trien-1-yl]piperidine-2,6-dione
PubChem CID174094733
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name3-[(1E,7Z)-3-fluoro-3,6,6-trimethylcycloocta-1,4,7-trien-1-yl]piperidine-2,6-dione
SMILESCC1(C)C=CC(C)(F)/C=C(C2CCC(=O)NC2=O)\C=C/1
InChIInChI=1S/C16H20FNO2/c1-15(2)7-6-11(10-16(3,17)9-8-15)12-4-5-13(19)18-14(12)20/h6-10,12H,4-5H2,1-3H3,(H,18,19,20)/b7-6-,9-8?,11-10+
InChIKeyQZUHYDUFMZDNKW-BWFHWRBHSA-N
XLogP2.85
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(1E,7Z)-3-fluoro-3,6,6-trimethylcycloocta-1,4,7-trien-1-yl]piperidine-2,6-dione with MolForge

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Related Compounds

4-[(5R,6E)-5,7-dimethyl-4-oxonona-6,8-dienyl]piperidine-2,6-dione
CID 163190985
Tetrahydroisophthalimide
CID 22013587
3-[(3Z,5E,8Z)-7-fluoro-2,7-dimethyldeca-3,5,8-trien-5-yl]piperidine-2,6-dione
CID 170064665
(4E)-6-(2,6-dioxopiperidin-3-yl)-5-fluoro-7-methyl-3-propan-2-ylideneocta-4,6-dienal
CID 172617027
3-[(4Z,6Z)-5-fluoro-8,9-dimethyl-12-oxo-7-prop-1-en-2-ylpentadeca-4,6-dien-4-yl]piperidine-2,6-dione
CID 172617333
3-[(Z)-3-fluorobut-2-en-2-yl]piperidine-2,6-dione
CID 177134704
3-[(2Z)-3-fluoropenta-2,4-dien-2-yl]piperidine-2,6-dione
CID 178824459
3-[(3Z,5Z)-2-chloro-5-fluoro-7-methylocta-1,3,5-trien-3-yl]piperidine-2,6-dione
CID 178976218
3-[(4Z,6Z)-5-fluoro-7,8-dimethylnona-4,6,8-trien-4-yl]piperidine-2,6-dione
CID 172616808
4-[(5R,6Z)-5,7-dimethyl-4-oxonona-6,8-dienyl]piperidine-2,6-dione
CID 163109529
3-But-2-enylpiperidine-2,6-dione
CID 77021387
3-[(E)-but-2-en-2-yl]-3-ethylpiperidine-2,6-dione
CID 89318289

Frequently Asked Questions

What is the IUPAC name of 3-[(1E,7Z)-3-fluoro-3,6,6-trimethylcycloocta-1,4,7-trien-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[(1E,7Z)-3-fluoro-3,6,6-trimethylcycloocta-1,4,7-trien-1-yl]piperidine-2,6-dione (CID 174094733) is 3-[(1E,7Z)-3-fluoro-3,6,6-trimethylcycloocta-1,4,7-trien-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[(1E,7Z)-3-fluoro-3,6,6-trimethylcycloocta-1,4,7-trien-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[(1E,7Z)-3-fluoro-3,6,6-trimethylcycloocta-1,4,7-trien-1-yl]piperidine-2,6-dione is CC1(C)C=CC(C)(F)/C=C(C2CCC(=O)NC2=O)\C=C/1.
What is the InChIKey of 3-[(1E,7Z)-3-fluoro-3,6,6-trimethylcycloocta-1,4,7-trien-1-yl]piperidine-2,6-dione?
The InChIKey is QZUHYDUFMZDNKW-BWFHWRBHSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-15(2)7-6-11(10-16(3,17)9-8-15)12-4-5-13(19)18-14(12)20/h6-10,12H,4-5H2,1-3H3,(H,18,19,20)/b7-6-,9-8?,11-10+.
What are the key properties of 3-[(1E,7Z)-3-fluoro-3,6,6-trimethylcycloocta-1,4,7-trien-1-yl]piperidine-2,6-dione?
3-[(1E,7Z)-3-fluoro-3,6,6-trimethylcycloocta-1,4,7-trien-1-yl]piperidine-2,6-dione has a molecular weight of 277.34 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,7Z)-3-fluoro-3,6,6-trimethylcycloocta-1,4,7-trien-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 174094733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).