[4-tert-butyl-2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]phenyl]methanol

C21H25F3O — CID 57400887

IUPAC[4-tert-butyl-2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]phenyl]methanol
SMILESCC(C)c1cc(C(C)(C)C)cc(-c2cccc(C(F)(F)F)c2)c1CO
InChIInChI=1S/C21H25F3O/c1-13(2)17-10-16(20(3,4)5)11-18(19(17)12-25)14-7-6-8-15(9-14)21(22,23)24/h6-11,13,25H,12H2,1-5H3
InChIKeyGTBYBLWEOQHEDF-UHFFFAOYSA-N
MW350.42 g/mol
LogP6.29
Rot. Bonds3

About [4-tert-butyl-2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]phenyl]methanol

[4-tert-butyl-2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]phenyl]methanol (PubChem CID 57400887) has the molecular formula C21H25F3O and a molecular weight of 350.42 g/mol. Its IUPAC name is [4-tert-butyl-2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]phenyl]methanol.

Molecular Properties

Compound Name[4-tert-butyl-2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]phenyl]methanol
PubChem CID57400887
Molecular FormulaC21H25F3O
Molecular Weight350.42 g/mol
Exact Mass350.19
IUPAC Name[4-tert-butyl-2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]phenyl]methanol
SMILESCC(C)c1cc(C(C)(C)C)cc(-c2cccc(C(F)(F)F)c2)c1CO
InChIInChI=1S/C21H25F3O/c1-13(2)17-10-16(20(3,4)5)11-18(19(17)12-25)14-7-6-8-15(9-14)21(22,23)24/h6-11,13,25H,12H2,1-5H3
InChIKeyGTBYBLWEOQHEDF-UHFFFAOYSA-N
XLogP6.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.42
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]phenyl]methanol?
The IUPAC name of [4-tert-butyl-2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]phenyl]methanol (CID 57400887) is [4-tert-butyl-2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]phenyl]methanol.
What is the SMILES notation for [4-tert-butyl-2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]phenyl]methanol?
The canonical SMILES for [4-tert-butyl-2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]phenyl]methanol is CC(C)c1cc(C(C)(C)C)cc(-c2cccc(C(F)(F)F)c2)c1CO.
What is the InChIKey of [4-tert-butyl-2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]phenyl]methanol?
The InChIKey is GTBYBLWEOQHEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3O/c1-13(2)17-10-16(20(3,4)5)11-18(19(17)12-25)14-7-6-8-15(9-14)21(22,23)24/h6-11,13,25H,12H2,1-5H3.
What are the key properties of [4-tert-butyl-2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]phenyl]methanol?
[4-tert-butyl-2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]phenyl]methanol has a molecular weight of 350.42 g/mol, XLogP of 6.29, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]phenyl]methanol is sourced from PubChem (CID 57400887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).