2-tert-butyl-4-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)phenol

C19H18F6O — CID 143986537

IUPAC2-tert-butyl-4-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)phenol
SMILESCC(C)(C)c1cc(C(c2ccccc2)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C19H18F6O/c1-16(2,3)14-11-13(9-10-15(14)26)17(18(20,21)22,19(23,24)25)12-7-5-4-6-8-12/h4-11,26H,1-3H3
InChIKeyWTBHQQNNDSFKAJ-UHFFFAOYSA-N
MW376.34 g/mol
LogP6.10
Rot. Bonds2

About 2-tert-butyl-4-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)phenol

2-tert-butyl-4-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)phenol (PubChem CID 143986537) has the molecular formula C19H18F6O and a molecular weight of 376.34 g/mol. Its IUPAC name is 2-tert-butyl-4-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)phenol.

Molecular Properties

Compound Name2-tert-butyl-4-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)phenol
PubChem CID143986537
Molecular FormulaC19H18F6O
Molecular Weight376.34 g/mol
Exact Mass376.13
IUPAC Name2-tert-butyl-4-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)phenol
SMILESCC(C)(C)c1cc(C(c2ccccc2)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C19H18F6O/c1-16(2,3)14-11-13(9-10-15(14)26)17(18(20,21)22,19(23,24)25)12-7-5-4-6-8-12/h4-11,26H,1-3H3
InChIKeyWTBHQQNNDSFKAJ-UHFFFAOYSA-N
XLogP6.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.34
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)phenol?
The IUPAC name of 2-tert-butyl-4-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)phenol (CID 143986537) is 2-tert-butyl-4-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)phenol.
What is the SMILES notation for 2-tert-butyl-4-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)phenol?
The canonical SMILES for 2-tert-butyl-4-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)phenol is CC(C)(C)c1cc(C(c2ccccc2)(C(F)(F)F)C(F)(F)F)ccc1O.
What is the InChIKey of 2-tert-butyl-4-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)phenol?
The InChIKey is WTBHQQNNDSFKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6O/c1-16(2,3)14-11-13(9-10-15(14)26)17(18(20,21)22,19(23,24)25)12-7-5-4-6-8-12/h4-11,26H,1-3H3.
What are the key properties of 2-tert-butyl-4-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)phenol?
2-tert-butyl-4-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)phenol has a molecular weight of 376.34 g/mol, XLogP of 6.10, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)phenol is sourced from PubChem (CID 143986537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).