1,5-bis(1,1,1,2,3,3-hexafluoro-3-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-ol

C12H8F12O3 — CID 21243759

IUPAC1,5-bis(1,1,1,2,3,3-hexafluoro-3-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-ol
SMILESOC(F)(F)C(F)(C1=CC=CC(O)(C(F)(C(O)(F)F)C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C12H8F12O3/c13-7(9(15,16)17,11(21,22)26)5-2-1-3-6(25,4-5)8(14,10(18,19)20)12(23,24)27/h1-3,25-27H,4H2
InChIKeyWGOZIOREAATODQ-UHFFFAOYSA-N
MW428.17 g/mol
LogP3.32
Rot. Bonds4

About 1,5-bis(1,1,1,2,3,3-hexafluoro-3-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-ol

1,5-bis(1,1,1,2,3,3-hexafluoro-3-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-ol (PubChem CID 21243759) has the molecular formula C12H8F12O3 and a molecular weight of 428.17 g/mol. Its IUPAC name is 1,5-bis(1,1,1,2,3,3-hexafluoro-3-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1,5-bis(1,1,1,2,3,3-hexafluoro-3-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-ol
PubChem CID21243759
Molecular FormulaC12H8F12O3
Molecular Weight428.17 g/mol
Exact Mass428.03
IUPAC Name1,5-bis(1,1,1,2,3,3-hexafluoro-3-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-ol
SMILESOC(F)(F)C(F)(C1=CC=CC(O)(C(F)(C(O)(F)F)C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C12H8F12O3/c13-7(9(15,16)17,11(21,22)26)5-2-1-3-6(25,4-5)8(14,10(18,19)20)12(23,24)27/h1-3,25-27H,4H2
InChIKeyWGOZIOREAATODQ-UHFFFAOYSA-N
XLogP3.32
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.17
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(1,1,1,2,3,3-hexafluoro-3-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-ol?
The IUPAC name of 1,5-bis(1,1,1,2,3,3-hexafluoro-3-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-ol (CID 21243759) is 1,5-bis(1,1,1,2,3,3-hexafluoro-3-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1,5-bis(1,1,1,2,3,3-hexafluoro-3-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1,5-bis(1,1,1,2,3,3-hexafluoro-3-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-ol is OC(F)(F)C(F)(C1=CC=CC(O)(C(F)(C(O)(F)F)C(F)(F)F)C1)C(F)(F)F.
What is the InChIKey of 1,5-bis(1,1,1,2,3,3-hexafluoro-3-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-ol?
The InChIKey is WGOZIOREAATODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F12O3/c13-7(9(15,16)17,11(21,22)26)5-2-1-3-6(25,4-5)8(14,10(18,19)20)12(23,24)27/h1-3,25-27H,4H2.
What are the key properties of 1,5-bis(1,1,1,2,3,3-hexafluoro-3-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-ol?
1,5-bis(1,1,1,2,3,3-hexafluoro-3-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-ol has a molecular weight of 428.17 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(1,1,1,2,3,3-hexafluoro-3-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 21243759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).