5,5-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-one

C13H19F3O2 — CID 65177290

IUPAC5,5-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(CCCOCC(F)(F)F)C1
InChIInChI=1S/C13H19F3O2/c1-12(2)7-10(6-11(17)8-12)4-3-5-18-9-13(14,15)16/h6H,3-5,7-9H2,1-2H3
InChIKeyAIHMGBZCCGEMLK-UHFFFAOYSA-N
MW264.29 g/mol
LogP3.66
Rot. Bonds5

About 5,5-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-one

5,5-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-one (PubChem CID 65177290) has the molecular formula C13H19F3O2 and a molecular weight of 264.29 g/mol. Its IUPAC name is 5,5-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-one
PubChem CID65177290
Molecular FormulaC13H19F3O2
Molecular Weight264.29 g/mol
Exact Mass264.13
IUPAC Name5,5-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(CCCOCC(F)(F)F)C1
InChIInChI=1S/C13H19F3O2/c1-12(2)7-10(6-11(17)8-12)4-3-5-18-9-13(14,15)16/h6H,3-5,7-9H2,1-2H3
InChIKeyAIHMGBZCCGEMLK-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-one (CID 65177290) is 5,5-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-one is CC1(C)CC(=O)C=C(CCCOCC(F)(F)F)C1.
What is the InChIKey of 5,5-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-one?
The InChIKey is AIHMGBZCCGEMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O2/c1-12(2)7-10(6-11(17)8-12)4-3-5-18-9-13(14,15)16/h6H,3-5,7-9H2,1-2H3.
What are the key properties of 5,5-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-one?
5,5-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-one has a molecular weight of 264.29 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-one is sourced from PubChem (CID 65177290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).