1,5-diethyl-3-methyl-3-[1-(2,2,2-trifluoroethoxy)ethyl]cyclohexene

C15H25F3O — CID 123843123

IUPAC1,5-diethyl-3-methyl-3-[1-(2,2,2-trifluoroethoxy)ethyl]cyclohexene
SMILESCCC1=CC(C)(C(C)OCC(F)(F)F)CC(CC)C1
InChIInChI=1S/C15H25F3O/c1-5-12-7-13(6-2)9-14(4,8-12)11(3)19-10-15(16,17)18/h8,11,13H,5-7,9-10H2,1-4H3
InChIKeyNULHNPQWDLQTSE-UHFFFAOYSA-N
MW278.36 g/mol
LogP5.12
Rot. Bonds5

About 1,5-diethyl-3-methyl-3-[1-(2,2,2-trifluoroethoxy)ethyl]cyclohexene

1,5-diethyl-3-methyl-3-[1-(2,2,2-trifluoroethoxy)ethyl]cyclohexene (PubChem CID 123843123) has the molecular formula C15H25F3O and a molecular weight of 278.36 g/mol. Its IUPAC name is 1,5-diethyl-3-methyl-3-[1-(2,2,2-trifluoroethoxy)ethyl]cyclohexene.

Molecular Properties

Compound Name1,5-diethyl-3-methyl-3-[1-(2,2,2-trifluoroethoxy)ethyl]cyclohexene
PubChem CID123843123
Molecular FormulaC15H25F3O
Molecular Weight278.36 g/mol
Exact Mass278.19
IUPAC Name1,5-diethyl-3-methyl-3-[1-(2,2,2-trifluoroethoxy)ethyl]cyclohexene
SMILESCCC1=CC(C)(C(C)OCC(F)(F)F)CC(CC)C1
InChIInChI=1S/C15H25F3O/c1-5-12-7-13(6-2)9-14(4,8-12)11(3)19-10-15(16,17)18/h8,11,13H,5-7,9-10H2,1-4H3
InChIKeyNULHNPQWDLQTSE-UHFFFAOYSA-N
XLogP5.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.36
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-diethyl-3-methyl-3-[1-(2,2,2-trifluoroethoxy)ethyl]cyclohexene?
The IUPAC name of 1,5-diethyl-3-methyl-3-[1-(2,2,2-trifluoroethoxy)ethyl]cyclohexene (CID 123843123) is 1,5-diethyl-3-methyl-3-[1-(2,2,2-trifluoroethoxy)ethyl]cyclohexene.
What is the SMILES notation for 1,5-diethyl-3-methyl-3-[1-(2,2,2-trifluoroethoxy)ethyl]cyclohexene?
The canonical SMILES for 1,5-diethyl-3-methyl-3-[1-(2,2,2-trifluoroethoxy)ethyl]cyclohexene is CCC1=CC(C)(C(C)OCC(F)(F)F)CC(CC)C1.
What is the InChIKey of 1,5-diethyl-3-methyl-3-[1-(2,2,2-trifluoroethoxy)ethyl]cyclohexene?
The InChIKey is NULHNPQWDLQTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3O/c1-5-12-7-13(6-2)9-14(4,8-12)11(3)19-10-15(16,17)18/h8,11,13H,5-7,9-10H2,1-4H3.
What are the key properties of 1,5-diethyl-3-methyl-3-[1-(2,2,2-trifluoroethoxy)ethyl]cyclohexene?
1,5-diethyl-3-methyl-3-[1-(2,2,2-trifluoroethoxy)ethyl]cyclohexene has a molecular weight of 278.36 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diethyl-3-methyl-3-[1-(2,2,2-trifluoroethoxy)ethyl]cyclohexene is sourced from PubChem (CID 123843123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).