3-methyl-4-(2-methylbutan-2-yl)-5-(trifluoromethyl)phenol

C13H17F3O — CID 121384532

IUPAC3-methyl-4-(2-methylbutan-2-yl)-5-(trifluoromethyl)phenol
SMILESCCC(C)(C)c1c(C)cc(O)cc1C(F)(F)F
InChIInChI=1S/C13H17F3O/c1-5-12(3,4)11-8(2)6-9(17)7-10(11)13(14,15)16/h6-7,17H,5H2,1-4H3
InChIKeyOAVANHPFHWHVQB-UHFFFAOYSA-N
MW246.27 g/mol
LogP4.41
Rot. Bonds2

About 3-methyl-4-(2-methylbutan-2-yl)-5-(trifluoromethyl)phenol

3-methyl-4-(2-methylbutan-2-yl)-5-(trifluoromethyl)phenol (PubChem CID 121384532) has the molecular formula C13H17F3O and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-methyl-4-(2-methylbutan-2-yl)-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-methyl-4-(2-methylbutan-2-yl)-5-(trifluoromethyl)phenol
PubChem CID121384532
Molecular FormulaC13H17F3O
Molecular Weight246.27 g/mol
Exact Mass246.12
IUPAC Name3-methyl-4-(2-methylbutan-2-yl)-5-(trifluoromethyl)phenol
SMILESCCC(C)(C)c1c(C)cc(O)cc1C(F)(F)F
InChIInChI=1S/C13H17F3O/c1-5-12(3,4)11-8(2)6-9(17)7-10(11)13(14,15)16/h6-7,17H,5H2,1-4H3
InChIKeyOAVANHPFHWHVQB-UHFFFAOYSA-N
XLogP4.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methylbutan-2-yl)-5-(trifluoromethyl)phenol?
The IUPAC name of 3-methyl-4-(2-methylbutan-2-yl)-5-(trifluoromethyl)phenol (CID 121384532) is 3-methyl-4-(2-methylbutan-2-yl)-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-methyl-4-(2-methylbutan-2-yl)-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-methyl-4-(2-methylbutan-2-yl)-5-(trifluoromethyl)phenol is CCC(C)(C)c1c(C)cc(O)cc1C(F)(F)F.
What is the InChIKey of 3-methyl-4-(2-methylbutan-2-yl)-5-(trifluoromethyl)phenol?
The InChIKey is OAVANHPFHWHVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O/c1-5-12(3,4)11-8(2)6-9(17)7-10(11)13(14,15)16/h6-7,17H,5H2,1-4H3.
What are the key properties of 3-methyl-4-(2-methylbutan-2-yl)-5-(trifluoromethyl)phenol?
3-methyl-4-(2-methylbutan-2-yl)-5-(trifluoromethyl)phenol has a molecular weight of 246.27 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylbutan-2-yl)-5-(trifluoromethyl)phenol is sourced from PubChem (CID 121384532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).