1-ethyl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene

C13H19F3O — CID 129166872

IUPAC1-ethyl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene
SMILESCCC1=CC=C(OCCCCC(F)(F)F)CC1
InChIInChI=1S/C13H19F3O/c1-2-11-5-7-12(8-6-11)17-10-4-3-9-13(14,15)16/h5,7H,2-4,6,8-10H2,1H3
InChIKeyYZRLLGIWOBMCDF-UHFFFAOYSA-N
MW248.29 g/mol
LogP4.75
Rot. Bonds6

About 1-ethyl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene

1-ethyl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene (PubChem CID 129166872) has the molecular formula C13H19F3O and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-ethyl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-ethyl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene
PubChem CID129166872
Molecular FormulaC13H19F3O
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC Name1-ethyl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene
SMILESCCC1=CC=C(OCCCCC(F)(F)F)CC1
InChIInChI=1S/C13H19F3O/c1-2-11-5-7-12(8-6-11)17-10-4-3-9-13(14,15)16/h5,7H,2-4,6,8-10H2,1H3
InChIKeyYZRLLGIWOBMCDF-UHFFFAOYSA-N
XLogP4.75
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 ≤ 54.75
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-ethyl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene?
The IUPAC name of 1-ethyl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene (CID 129166872) is 1-ethyl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 1-ethyl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene?
The canonical SMILES for 1-ethyl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene is CCC1=CC=C(OCCCCC(F)(F)F)CC1.
What is the InChIKey of 1-ethyl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene?
The InChIKey is YZRLLGIWOBMCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O/c1-2-11-5-7-12(8-6-11)17-10-4-3-9-13(14,15)16/h5,7H,2-4,6,8-10H2,1H3.
What are the key properties of 1-ethyl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene?
1-ethyl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene has a molecular weight of 248.29 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 129166872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).