1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohex-2-en-1-yl]propan-2-ol

C12H10F12O2 — CID 138643504

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohex-2-en-1-yl]propan-2-ol
SMILESOC(C1C=CC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H10F12O2/c13-9(14,15)7(25,10(16,17)18)5-1-2-6(4-3-5)8(26,11(19,20)21)12(22,23)24/h1-2,5-6,25-26H,3-4H2
InChIKeyZYVHBVJDKBZTFJ-UHFFFAOYSA-N
MW414.19 g/mol
LogP4.28
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohex-2-en-1-yl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohex-2-en-1-yl]propan-2-ol (PubChem CID 138643504) has the molecular formula C12H10F12O2 and a molecular weight of 414.19 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohex-2-en-1-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohex-2-en-1-yl]propan-2-ol
PubChem CID138643504
Molecular FormulaC12H10F12O2
Molecular Weight414.19 g/mol
Exact Mass414.05
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohex-2-en-1-yl]propan-2-ol
SMILESOC(C1C=CC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H10F12O2/c13-9(14,15)7(25,10(16,17)18)5-1-2-6(4-3-5)8(26,11(19,20)21)12(22,23)24/h1-2,5-6,25-26H,3-4H2
InChIKeyZYVHBVJDKBZTFJ-UHFFFAOYSA-N
XLogP4.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.19
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohex-2-en-1-yl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohex-2-en-1-yl]propan-2-ol (CID 138643504) is 1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohex-2-en-1-yl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohex-2-en-1-yl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohex-2-en-1-yl]propan-2-ol is OC(C1C=CC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohex-2-en-1-yl]propan-2-ol?
The InChIKey is ZYVHBVJDKBZTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F12O2/c13-9(14,15)7(25,10(16,17)18)5-1-2-6(4-3-5)8(26,11(19,20)21)12(22,23)24/h1-2,5-6,25-26H,3-4H2.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohex-2-en-1-yl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohex-2-en-1-yl]propan-2-ol has a molecular weight of 414.19 g/mol, XLogP of 4.28, 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-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohex-2-en-1-yl]propan-2-ol is sourced from PubChem (CID 138643504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).