[6-(2-methylpropoxy)-3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methanol

C12H17F3O3 — CID 137397545

IUPAC[6-(2-methylpropoxy)-3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methanol
SMILESCC(C)COC1=CCC(OC(F)(F)F)C=C1CO
InChIInChI=1S/C12H17F3O3/c1-8(2)7-17-11-4-3-10(5-9(11)6-16)18-12(13,14)15/h4-5,8,10,16H,3,6-7H2,1-2H3
InChIKeyIUBBNOVBHPXJTC-UHFFFAOYSA-N
MW266.26 g/mol
LogP2.77
Rot. Bonds5

About [6-(2-methylpropoxy)-3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methanol

[6-(2-methylpropoxy)-3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methanol (PubChem CID 137397545) has the molecular formula C12H17F3O3 and a molecular weight of 266.26 g/mol. Its IUPAC name is [6-(2-methylpropoxy)-3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methanol.

Molecular Properties

Compound Name[6-(2-methylpropoxy)-3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methanol
PubChem CID137397545
Molecular FormulaC12H17F3O3
Molecular Weight266.26 g/mol
Exact Mass266.11
IUPAC Name[6-(2-methylpropoxy)-3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methanol
SMILESCC(C)COC1=CCC(OC(F)(F)F)C=C1CO
InChIInChI=1S/C12H17F3O3/c1-8(2)7-17-11-4-3-10(5-9(11)6-16)18-12(13,14)15/h4-5,8,10,16H,3,6-7H2,1-2H3
InChIKeyIUBBNOVBHPXJTC-UHFFFAOYSA-N
XLogP2.77
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-(2-methylpropoxy)-3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methanol?
The IUPAC name of [6-(2-methylpropoxy)-3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methanol (CID 137397545) is [6-(2-methylpropoxy)-3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methanol.
What is the SMILES notation for [6-(2-methylpropoxy)-3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methanol?
The canonical SMILES for [6-(2-methylpropoxy)-3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methanol is CC(C)COC1=CCC(OC(F)(F)F)C=C1CO.
What is the InChIKey of [6-(2-methylpropoxy)-3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methanol?
The InChIKey is IUBBNOVBHPXJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O3/c1-8(2)7-17-11-4-3-10(5-9(11)6-16)18-12(13,14)15/h4-5,8,10,16H,3,6-7H2,1-2H3.
What are the key properties of [6-(2-methylpropoxy)-3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methanol?
[6-(2-methylpropoxy)-3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methanol has a molecular weight of 266.26 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-methylpropoxy)-3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methanol is sourced from PubChem (CID 137397545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).