5-(5-methoxypentyl)-2-(trifluoromethyl)cyclohexa-1,3-diene

C13H19F3O — CID 162562365

IUPAC5-(5-methoxypentyl)-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCOCCCCCC1C=CC(C(F)(F)F)=CC1
InChIInChI=1S/C13H19F3O/c1-17-10-4-2-3-5-11-6-8-12(9-7-11)13(14,15)16/h6,8-9,11H,2-5,7,10H2,1H3
InChIKeyCSWVWRFDTWFCST-UHFFFAOYSA-N
MW248.29 g/mol
LogP4.26
Rot. Bonds6

About 5-(5-methoxypentyl)-2-(trifluoromethyl)cyclohexa-1,3-diene

5-(5-methoxypentyl)-2-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 162562365) has the molecular formula C13H19F3O and a molecular weight of 248.29 g/mol. Its IUPAC name is 5-(5-methoxypentyl)-2-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(5-methoxypentyl)-2-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID162562365
Molecular FormulaC13H19F3O
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC Name5-(5-methoxypentyl)-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCOCCCCCC1C=CC(C(F)(F)F)=CC1
InChIInChI=1S/C13H19F3O/c1-17-10-4-2-3-5-11-6-8-12(9-7-11)13(14,15)16/h6,8-9,11H,2-5,7,10H2,1H3
InChIKeyCSWVWRFDTWFCST-UHFFFAOYSA-N
XLogP4.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 54.26
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-(5-methoxypentyl)-2-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-(5-methoxypentyl)-2-(trifluoromethyl)cyclohexa-1,3-diene (CID 162562365) is 5-(5-methoxypentyl)-2-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-(5-methoxypentyl)-2-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-(5-methoxypentyl)-2-(trifluoromethyl)cyclohexa-1,3-diene is COCCCCCC1C=CC(C(F)(F)F)=CC1.
What is the InChIKey of 5-(5-methoxypentyl)-2-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is CSWVWRFDTWFCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O/c1-17-10-4-2-3-5-11-6-8-12(9-7-11)13(14,15)16/h6,8-9,11H,2-5,7,10H2,1H3.
What are the key properties of 5-(5-methoxypentyl)-2-(trifluoromethyl)cyclohexa-1,3-diene?
5-(5-methoxypentyl)-2-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 248.29 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methoxypentyl)-2-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 162562365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).