4-tert-butyl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one

C13H21F3O2 — CID 79417514

IUPAC4-tert-butyl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C(CCOC(F)(F)F)C1
InChIInChI=1S/C13H21F3O2/c1-12(2,3)10-4-5-11(17)9(8-10)6-7-18-13(14,15)16/h9-10H,4-8H2,1-3H3
InChIKeyLWIVVTLNHCLTPJ-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.94
Rot. Bonds3

About 4-tert-butyl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one

4-tert-butyl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one (PubChem CID 79417514) has the molecular formula C13H21F3O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-tert-butyl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-tert-butyl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one
PubChem CID79417514
Molecular FormulaC13H21F3O2
Molecular Weight266.30 g/mol
Exact Mass266.15
IUPAC Name4-tert-butyl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C(CCOC(F)(F)F)C1
InChIInChI=1S/C13H21F3O2/c1-12(2,3)10-4-5-11(17)9(8-10)6-7-18-13(14,15)16/h9-10H,4-8H2,1-3H3
InChIKeyLWIVVTLNHCLTPJ-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one?
The IUPAC name of 4-tert-butyl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one (CID 79417514) is 4-tert-butyl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one.
What is the SMILES notation for 4-tert-butyl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one?
The canonical SMILES for 4-tert-butyl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one is CC(C)(C)C1CCC(=O)C(CCOC(F)(F)F)C1.
What is the InChIKey of 4-tert-butyl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one?
The InChIKey is LWIVVTLNHCLTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O2/c1-12(2,3)10-4-5-11(17)9(8-10)6-7-18-13(14,15)16/h9-10H,4-8H2,1-3H3.
What are the key properties of 4-tert-butyl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one?
4-tert-butyl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one has a molecular weight of 266.30 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one is sourced from PubChem (CID 79417514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).