1-(3,4-dimethylphenyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol

C13H17F3O2 — CID 66275709

IUPAC1-(3,4-dimethylphenyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol
SMILESCc1ccc(C(O)COC(C)C(F)(F)F)cc1C
InChIInChI=1S/C13H17F3O2/c1-8-4-5-11(6-9(8)2)12(17)7-18-10(3)13(14,15)16/h4-6,10,12,17H,7H2,1-3H3
InChIKeyDCQMBJPYAAFJQM-UHFFFAOYSA-N
MW262.27 g/mol
LogP3.30
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol

1-(3,4-dimethylphenyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol (PubChem CID 66275709) has the molecular formula C13H17F3O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol
PubChem CID66275709
Molecular FormulaC13H17F3O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name1-(3,4-dimethylphenyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol
SMILESCc1ccc(C(O)COC(C)C(F)(F)F)cc1C
InChIInChI=1S/C13H17F3O2/c1-8-4-5-11(6-9(8)2)12(17)7-18-10(3)13(14,15)16/h4-6,10,12,17H,7H2,1-3H3
InChIKeyDCQMBJPYAAFJQM-UHFFFAOYSA-N
XLogP3.30
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol
CID 66275275
2-(2,5-difluorophenoxy)-1-(3,4-dimethylphenyl)ethanol
CID 63269758
1-(3,4-dimethylphenyl)-4-methoxy-3-methylbutan-1-ol
CID 105091703
1-(3,4-dimethylphenyl)-4-methylpentan-1-ol
CID 61100498
2-methoxy-1-(3-methoxy-4-methylphenyl)ethanol
CID 115819121
(1R)-2-chloro-1-(3,4-dimethylphenyl)ethanol
CID 83000699
2-(4-chlorophenoxy)-1-(3,4-dimethylphenyl)ethanol
CID 105091612
1-(4-fluoro-3-methylphenyl)-2-(2,2,2-trifluoroethoxy)ethanol
CID 103210363
2-ethoxy-1-(3-fluoro-4-methylphenyl)ethanol
CID 79568215
1-(3,4-dimethylphenyl)-2-(3-ethoxyphenoxy)ethanol
CID 62336547
1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanol
CID 65135826
1,2-dimethyl-4-(3-methylpentan-2-yl)benzene
CID 54500357

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol (CID 66275709) is 1-(3,4-dimethylphenyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol is Cc1ccc(C(O)COC(C)C(F)(F)F)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol?
The InChIKey is DCQMBJPYAAFJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O2/c1-8-4-5-11(6-9(8)2)12(17)7-18-10(3)13(14,15)16/h4-6,10,12,17H,7H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol?
1-(3,4-dimethylphenyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol has a molecular weight of 262.27 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol is sourced from PubChem (CID 66275709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).