1-fluoro-4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one

C12H19FO2 — CID 134882232

IUPAC1-fluoro-4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one
SMILESCO/C=C1\CCCC[C@H]1CCC(=O)CF
InChIInChI=1S/C12H19FO2/c1-15-9-11-5-3-2-4-10(11)6-7-12(14)8-13/h9-10H,2-8H2,1H3/b11-9+/t10-/m0/s1
InChIKeyAUPXMQBLMGAEQL-SPQRFVMMSA-N
MW214.28 g/mol
LogP3.03
Rot. Bonds5

About 1-fluoro-4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one

1-fluoro-4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one (PubChem CID 134882232) has the molecular formula C12H19FO2 and a molecular weight of 214.28 g/mol. Its IUPAC name is 1-fluoro-4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one.

Molecular Properties

Compound Name1-fluoro-4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one
PubChem CID134882232
Molecular FormulaC12H19FO2
Molecular Weight214.28 g/mol
Exact Mass214.14
IUPAC Name1-fluoro-4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one
SMILESCO/C=C1\CCCC[C@H]1CCC(=O)CF
InChIInChI=1S/C12H19FO2/c1-15-9-11-5-3-2-4-10(11)6-7-12(14)8-13/h9-10H,2-8H2,1H3/b11-9+/t10-/m0/s1
InChIKeyAUPXMQBLMGAEQL-SPQRFVMMSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.28
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one?
The IUPAC name of 1-fluoro-4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one (CID 134882232) is 1-fluoro-4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one.
What is the SMILES notation for 1-fluoro-4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one?
The canonical SMILES for 1-fluoro-4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one is CO/C=C1\CCCC[C@H]1CCC(=O)CF.
What is the InChIKey of 1-fluoro-4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one?
The InChIKey is AUPXMQBLMGAEQL-SPQRFVMMSA-N. The full InChI is InChI=1S/C12H19FO2/c1-15-9-11-5-3-2-4-10(11)6-7-12(14)8-13/h9-10H,2-8H2,1H3/b11-9+/t10-/m0/s1.
What are the key properties of 1-fluoro-4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one?
1-fluoro-4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one has a molecular weight of 214.28 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one is sourced from PubChem (CID 134882232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).