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

C13H14F6O2 — CID 142766512

IUPAC4-tert-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol
SMILESCC(C)(C)c1ccc(O)c(C(O)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C13H14F6O2/c1-10(2,3)7-4-5-9(20)8(6-7)11(21,12(14,15)16)13(17,18)19/h4-6,20-21H,1-3H3
InChIKeyHKRMGZFUSCMIDO-UHFFFAOYSA-N
MW316.24 g/mol
LogP4.00
Rot. Bonds1

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

4-tert-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol (PubChem CID 142766512) has the molecular formula C13H14F6O2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 4-tert-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol.

Molecular Properties

Compound Name4-tert-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol
PubChem CID142766512
Molecular FormulaC13H14F6O2
Molecular Weight316.24 g/mol
Exact Mass316.09
IUPAC Name4-tert-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol
SMILESCC(C)(C)c1ccc(O)c(C(O)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C13H14F6O2/c1-10(2,3)7-4-5-9(20)8(6-7)11(21,12(14,15)16)13(17,18)19/h4-6,20-21H,1-3H3
InChIKeyHKRMGZFUSCMIDO-UHFFFAOYSA-N
XLogP4.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol?
The IUPAC name of 4-tert-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol (CID 142766512) is 4-tert-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol.
What is the SMILES notation for 4-tert-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol?
The canonical SMILES for 4-tert-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol is CC(C)(C)c1ccc(O)c(C(O)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 4-tert-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol?
The InChIKey is HKRMGZFUSCMIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F6O2/c1-10(2,3)7-4-5-9(20)8(6-7)11(21,12(14,15)16)13(17,18)19/h4-6,20-21H,1-3H3.
What are the key properties of 4-tert-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol?
4-tert-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol has a molecular weight of 316.24 g/mol, XLogP of 4.00, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol is sourced from PubChem (CID 142766512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).