2-butan-2-yl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol

C12H15F3O2 — CID 70693015

IUPAC2-butan-2-yl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol
SMILESCCC(C)c1cc(C(O)C(F)(F)F)ccc1O
InChIInChI=1S/C12H15F3O2/c1-3-7(2)9-6-8(4-5-10(9)16)11(17)12(13,14)15/h4-7,11,16-17H,3H2,1-2H3
InChIKeyGQQBRVZIRYZGGU-UHFFFAOYSA-N
MW248.24 g/mol
LogP3.50
Rot. Bonds3

About 2-butan-2-yl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol

2-butan-2-yl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol (PubChem CID 70693015) has the molecular formula C12H15F3O2 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-butan-2-yl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol.

Molecular Properties

Compound Name2-butan-2-yl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol
PubChem CID70693015
Molecular FormulaC12H15F3O2
Molecular Weight248.24 g/mol
Exact Mass248.10
IUPAC Name2-butan-2-yl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol
SMILESCCC(C)c1cc(C(O)C(F)(F)F)ccc1O
InChIInChI=1S/C12H15F3O2/c1-3-7(2)9-6-8(4-5-10(9)16)11(17)12(13,14)15/h4-7,11,16-17H,3H2,1-2H3
InChIKeyGQQBRVZIRYZGGU-UHFFFAOYSA-N
XLogP3.50
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol?
The IUPAC name of 2-butan-2-yl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol (CID 70693015) is 2-butan-2-yl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol.
What is the SMILES notation for 2-butan-2-yl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol?
The canonical SMILES for 2-butan-2-yl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol is CCC(C)c1cc(C(O)C(F)(F)F)ccc1O.
What is the InChIKey of 2-butan-2-yl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol?
The InChIKey is GQQBRVZIRYZGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O2/c1-3-7(2)9-6-8(4-5-10(9)16)11(17)12(13,14)15/h4-7,11,16-17H,3H2,1-2H3.
What are the key properties of 2-butan-2-yl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol?
2-butan-2-yl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol has a molecular weight of 248.24 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol is sourced from PubChem (CID 70693015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).