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

C13H10F12O2 — CID 162551574

IUPAC1,1,1,3,3,3-hexafluoro-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylcyclohexa-1,5-dien-1-yl]propan-2-ol
SMILESCC1CC=C(C(O)(C(F)(F)F)C(F)(F)F)C=C1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H10F12O2/c1-5-2-3-6(8(26,10(14,15)16)11(17,18)19)4-7(5)9(27,12(20,21)22)13(23,24)25/h3-5,26-27H,2H2,1H3
InChIKeyDZDQYTLJFPRCEF-UHFFFAOYSA-N
MW426.20 g/mol
LogP4.59
Rot. Bonds2

About 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

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 (PubChem CID 162551574) has the molecular formula C13H10F12O2 and a molecular weight of 426.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylcyclohexa-1,5-dien-1-yl]propan-2-ol
PubChem CID162551574
Molecular FormulaC13H10F12O2
Molecular Weight426.20 g/mol
Exact Mass426.05
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylcyclohexa-1,5-dien-1-yl]propan-2-ol
SMILESCC1CC=C(C(O)(C(F)(F)F)C(F)(F)F)C=C1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H10F12O2/c1-5-2-3-6(8(26,10(14,15)16)11(17,18)19)4-7(5)9(27,12(20,21)22)13(23,24)25/h3-5,26-27H,2H2,1H3
InChIKeyDZDQYTLJFPRCEF-UHFFFAOYSA-N
XLogP4.59
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.20
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC=C(C(O)(C(F)(F)F)C(F)(F)F)C=C1C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is DZDQYTLJFPRCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F12O2/c1-5-2-3-6(8(26,10(14,15)16)11(17,18)19)4-7(5)9(27,12(20,21)22)13(23,24)25/h3-5,26-27H,2H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 426.20 g/mol, XLogP of 4.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162551574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).