5-(4-methoxybutyl)-6-methyl-2-(trifluoromethyl)cyclohexa-1,3-diene

C13H19F3O — CID 162562366

IUPAC5-(4-methoxybutyl)-6-methyl-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCOCCCCC1C=CC(C(F)(F)F)=CC1C
InChIInChI=1S/C13H19F3O/c1-10-9-12(13(14,15)16)7-6-11(10)5-3-4-8-17-2/h6-7,9-11H,3-5,8H2,1-2H3
InChIKeyVXYMHJRASGPPHF-UHFFFAOYSA-N
MW248.29 g/mol
LogP4.11
Rot. Bonds5

About 5-(4-methoxybutyl)-6-methyl-2-(trifluoromethyl)cyclohexa-1,3-diene

5-(4-methoxybutyl)-6-methyl-2-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 162562366) has the molecular formula C13H19F3O and a molecular weight of 248.29 g/mol. Its IUPAC name is 5-(4-methoxybutyl)-6-methyl-2-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(4-methoxybutyl)-6-methyl-2-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID162562366
Molecular FormulaC13H19F3O
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC Name5-(4-methoxybutyl)-6-methyl-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCOCCCCC1C=CC(C(F)(F)F)=CC1C
InChIInChI=1S/C13H19F3O/c1-10-9-12(13(14,15)16)7-6-11(10)5-3-4-8-17-2/h6-7,9-11H,3-5,8H2,1-2H3
InChIKeyVXYMHJRASGPPHF-UHFFFAOYSA-N
XLogP4.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-(4-methoxybutyl)-6-methyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-(4-methoxybutyl)-6-methyl-2-(trifluoromethyl)cyclohexa-1,3-diene (CID 162562366) is 5-(4-methoxybutyl)-6-methyl-2-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-(4-methoxybutyl)-6-methyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-(4-methoxybutyl)-6-methyl-2-(trifluoromethyl)cyclohexa-1,3-diene is COCCCCC1C=CC(C(F)(F)F)=CC1C.
What is the InChIKey of 5-(4-methoxybutyl)-6-methyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is VXYMHJRASGPPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O/c1-10-9-12(13(14,15)16)7-6-11(10)5-3-4-8-17-2/h6-7,9-11H,3-5,8H2,1-2H3.
What are the key properties of 5-(4-methoxybutyl)-6-methyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
5-(4-methoxybutyl)-6-methyl-2-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 248.29 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxybutyl)-6-methyl-2-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 162562366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).