4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-ol

C13H23F3O2 — CID 62738840

IUPAC4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-ol
SMILESCC(C)C1CCC(O)C(CCOCC(F)(F)F)C1
InChIInChI=1S/C13H23F3O2/c1-9(2)10-3-4-12(17)11(7-10)5-6-18-8-13(14,15)16/h9-12,17H,3-8H2,1-2H3
InChIKeyVTOUTIILNWVMMS-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.39
Rot. Bonds5

About 4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-ol

4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-ol (PubChem CID 62738840) has the molecular formula C13H23F3O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-ol
PubChem CID62738840
Molecular FormulaC13H23F3O2
Molecular Weight268.32 g/mol
Exact Mass268.17
IUPAC Name4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-ol
SMILESCC(C)C1CCC(O)C(CCOCC(F)(F)F)C1
InChIInChI=1S/C13H23F3O2/c1-9(2)10-3-4-12(17)11(7-10)5-6-18-8-13(14,15)16/h9-12,17H,3-8H2,1-2H3
InChIKeyVTOUTIILNWVMMS-UHFFFAOYSA-N
XLogP3.39
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.39
H-Bond Donors ≤ 51
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 4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-ol?
The IUPAC name of 4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-ol (CID 62738840) is 4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-ol.
What is the SMILES notation for 4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-ol?
The canonical SMILES for 4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-ol is CC(C)C1CCC(O)C(CCOCC(F)(F)F)C1.
What is the InChIKey of 4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-ol?
The InChIKey is VTOUTIILNWVMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O2/c1-9(2)10-3-4-12(17)11(7-10)5-6-18-8-13(14,15)16/h9-12,17H,3-8H2,1-2H3.
What are the key properties of 4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-ol?
4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-ol has a molecular weight of 268.32 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-ol is sourced from PubChem (CID 62738840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).