1-[4-(2-methoxyethoxy)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanone

C12H15F3O3 — CID 139438798

IUPAC1-[4-(2-methoxyethoxy)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanone
SMILESCOCCOC1CC=C(C(C)=O)C=C1C(F)(F)F
InChIInChI=1S/C12H15F3O3/c1-8(16)9-3-4-11(18-6-5-17-2)10(7-9)12(13,14)15/h3,7,11H,4-6H2,1-2H3
InChIKeyVSTDNHLSTZDMKW-UHFFFAOYSA-N
MW264.24 g/mol
LogP2.43
Rot. Bonds5

About 1-[4-(2-methoxyethoxy)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanone

1-[4-(2-methoxyethoxy)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanone (PubChem CID 139438798) has the molecular formula C12H15F3O3 and a molecular weight of 264.24 g/mol. Its IUPAC name is 1-[4-(2-methoxyethoxy)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-methoxyethoxy)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanone
PubChem CID139438798
Molecular FormulaC12H15F3O3
Molecular Weight264.24 g/mol
Exact Mass264.10
IUPAC Name1-[4-(2-methoxyethoxy)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanone
SMILESCOCCOC1CC=C(C(C)=O)C=C1C(F)(F)F
InChIInChI=1S/C12H15F3O3/c1-8(16)9-3-4-11(18-6-5-17-2)10(7-9)12(13,14)15/h3,7,11H,4-6H2,1-2H3
InChIKeyVSTDNHLSTZDMKW-UHFFFAOYSA-N
XLogP2.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyethoxy)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanone?
The IUPAC name of 1-[4-(2-methoxyethoxy)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanone (CID 139438798) is 1-[4-(2-methoxyethoxy)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-methoxyethoxy)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-methoxyethoxy)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanone is COCCOC1CC=C(C(C)=O)C=C1C(F)(F)F.
What is the InChIKey of 1-[4-(2-methoxyethoxy)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanone?
The InChIKey is VSTDNHLSTZDMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O3/c1-8(16)9-3-4-11(18-6-5-17-2)10(7-9)12(13,14)15/h3,7,11H,4-6H2,1-2H3.
What are the key properties of 1-[4-(2-methoxyethoxy)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanone?
1-[4-(2-methoxyethoxy)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanone has a molecular weight of 264.24 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyethoxy)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanone is sourced from PubChem (CID 139438798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).