1-(4-methoxybutyl)-4-(trifluoromethyl)cyclohexa-1,3-diene

C12H17F3O — CID 162550511

IUPAC1-(4-methoxybutyl)-4-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCOCCCCC1=CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H17F3O/c1-16-9-3-2-4-10-5-7-11(8-6-10)12(13,14)15/h5,7H,2-4,6,8-9H2,1H3
InChIKeyFHCXWVILYUIBDE-UHFFFAOYSA-N
MW234.26 g/mol
LogP4.01
Rot. Bonds5

About 1-(4-methoxybutyl)-4-(trifluoromethyl)cyclohexa-1,3-diene

1-(4-methoxybutyl)-4-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 162550511) has the molecular formula C12H17F3O and a molecular weight of 234.26 g/mol. Its IUPAC name is 1-(4-methoxybutyl)-4-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(4-methoxybutyl)-4-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID162550511
Molecular FormulaC12H17F3O
Molecular Weight234.26 g/mol
Exact Mass234.12
IUPAC Name1-(4-methoxybutyl)-4-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCOCCCCC1=CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H17F3O/c1-16-9-3-2-4-10-5-7-11(8-6-10)12(13,14)15/h5,7H,2-4,6,8-9H2,1H3
InChIKeyFHCXWVILYUIBDE-UHFFFAOYSA-N
XLogP4.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 54.01
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 1-(4-methoxybutyl)-4-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-(4-methoxybutyl)-4-(trifluoromethyl)cyclohexa-1,3-diene (CID 162550511) is 1-(4-methoxybutyl)-4-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-(4-methoxybutyl)-4-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-(4-methoxybutyl)-4-(trifluoromethyl)cyclohexa-1,3-diene is COCCCCC1=CC=C(C(F)(F)F)CC1.
What is the InChIKey of 1-(4-methoxybutyl)-4-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is FHCXWVILYUIBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O/c1-16-9-3-2-4-10-5-7-11(8-6-10)12(13,14)15/h5,7H,2-4,6,8-9H2,1H3.
What are the key properties of 1-(4-methoxybutyl)-4-(trifluoromethyl)cyclohexa-1,3-diene?
1-(4-methoxybutyl)-4-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 234.26 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutyl)-4-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 162550511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).