4-ethyl-2,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol

C14H10F12O3 — CID 5126326

IUPAC4-ethyl-2,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol
SMILESCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)c(C(O)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C14H10F12O3/c1-2-5-3-6(9(28,11(15,16)17)12(18,19)20)8(27)7(4-5)10(29,13(21,22)23)14(24,25)26/h3-4,27-29H,2H2,1H3
InChIKeyWECMHMOIORSWKO-UHFFFAOYSA-N
MW454.21 g/mol
LogP4.58
Rot. Bonds3

About 4-ethyl-2,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol

4-ethyl-2,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol (PubChem CID 5126326) has the molecular formula C14H10F12O3 and a molecular weight of 454.21 g/mol. Its IUPAC name is 4-ethyl-2,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol.

Molecular Properties

Compound Name4-ethyl-2,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol
PubChem CID5126326
Molecular FormulaC14H10F12O3
Molecular Weight454.21 g/mol
Exact Mass454.04
IUPAC Name4-ethyl-2,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol
SMILESCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)c(C(O)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C14H10F12O3/c1-2-5-3-6(9(28,11(15,16)17)12(18,19)20)8(27)7(4-5)10(29,13(21,22)23)14(24,25)26/h3-4,27-29H,2H2,1H3
InChIKeyWECMHMOIORSWKO-UHFFFAOYSA-N
XLogP4.58
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.21
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol?
The IUPAC name of 4-ethyl-2,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol (CID 5126326) is 4-ethyl-2,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol.
What is the SMILES notation for 4-ethyl-2,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol?
The canonical SMILES for 4-ethyl-2,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol is CCc1cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)c(C(O)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 4-ethyl-2,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol?
The InChIKey is WECMHMOIORSWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F12O3/c1-2-5-3-6(9(28,11(15,16)17)12(18,19)20)8(27)7(4-5)10(29,13(21,22)23)14(24,25)26/h3-4,27-29H,2H2,1H3.
What are the key properties of 4-ethyl-2,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol?
4-ethyl-2,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol has a molecular weight of 454.21 g/mol, XLogP of 4.58, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol is sourced from PubChem (CID 5126326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).