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

C12H8F12O3 — CID 163794301

IUPAC3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-ol
SMILESOC1C=C(C(O)(C(F)(F)F)C(F)(F)F)C=C(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C12H8F12O3/c13-9(14,15)7(26,10(16,17)18)4-1-5(3-6(25)2-4)8(27,11(19,20)21)12(22,23)24/h1-2,6,25-27H,3H2
InChIKeyMZLRHJFIAULCBW-UHFFFAOYSA-N
MW428.17 g/mol
LogP3.32
Rot. Bonds2

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

3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-ol (PubChem CID 163794301) has the molecular formula C12H8F12O3 and a molecular weight of 428.17 g/mol. Its IUPAC name is 3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-ol
PubChem CID163794301
Molecular FormulaC12H8F12O3
Molecular Weight428.17 g/mol
Exact Mass428.03
IUPAC Name3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-ol
SMILESOC1C=C(C(O)(C(F)(F)F)C(F)(F)F)C=C(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C12H8F12O3/c13-9(14,15)7(26,10(16,17)18)4-1-5(3-6(25)2-4)8(27,11(19,20)21)12(22,23)24/h1-2,6,25-27H,3H2
InChIKeyMZLRHJFIAULCBW-UHFFFAOYSA-N
XLogP3.32
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
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

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

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Related Compounds

(1S)-1-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanol
CID 87087316
(1R)-1-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanol
CID 87087339
1,2,4,5-Tetrafluoro-2-methyl-6-methylidenecyclohex-4-ene-1,3-diol
CID 91396506
2-(Difluoromethyl)-5-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ol
CID 118281593
5-Methyl-2,4-bis(trifluoromethyl)cyclohexa-2,4-dien-1-ol
CID 118396525
2-[5-Ethenyl-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-1,3-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 138722722
1-(Trifluoromethyl)cyclohex-2-ene-1,4-diol
CID 144996526
5-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)cyclohexa-1,5-diene-1,4-diol
CID 147280085
1,1,1,3,3,3-Hexafluoro-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylcyclohexa-1,5-dien-1-yl]propan-2-ol
CID 162551574
5-Propan-2-yl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ol
CID 163602906
1-Cyclohexa-1,3-dien-1-yl-2,2,2-trifluoroethanol
CID 173075018
6,6-Difluoro-2,5-dimethylcyclohexa-2,4-dien-1-ol
CID 175534884

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-ol?
The IUPAC name of 3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-ol (CID 163794301) is 3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-ol is OC1C=C(C(O)(C(F)(F)F)C(F)(F)F)C=C(C(O)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of 3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-ol?
The InChIKey is MZLRHJFIAULCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F12O3/c13-9(14,15)7(26,10(16,17)18)4-1-5(3-6(25)2-4)8(27,11(19,20)21)12(22,23)24/h1-2,6,25-27H,3H2.
What are the key properties of 3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-ol?
3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-ol has a molecular weight of 428.17 g/mol, XLogP of 3.32, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 163794301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).