2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol

C12H14F6O2 — CID 89220997

IUPAC2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol
SMILESOC1C2CC=CCC2CC1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O2/c13-11(14,15)10(20,12(16,17)18)8-5-6-3-1-2-4-7(6)9(8)19/h1-2,6-9,19-20H,3-5H2
InChIKeyZLNOYQBRHXHXHU-UHFFFAOYSA-N
MW304.23 g/mol
LogP2.81
Rot. Bonds1

About 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol

2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol (PubChem CID 89220997) has the molecular formula C12H14F6O2 and a molecular weight of 304.23 g/mol. Its IUPAC name is 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol.

Molecular Properties

Compound Name2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol
PubChem CID89220997
Molecular FormulaC12H14F6O2
Molecular Weight304.23 g/mol
Exact Mass304.09
IUPAC Name2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol
SMILESOC1C2CC=CCC2CC1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O2/c13-11(14,15)10(20,12(16,17)18)8-5-6-3-1-2-4-7(6)9(8)19/h1-2,6-9,19-20H,3-5H2
InChIKeyZLNOYQBRHXHXHU-UHFFFAOYSA-N
XLogP2.81
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 52.81
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 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol?
The IUPAC name of 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol (CID 89220997) is 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol.
What is the SMILES notation for 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol?
The canonical SMILES for 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol is OC1C2CC=CCC2CC1C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol?
The InChIKey is ZLNOYQBRHXHXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6O2/c13-11(14,15)10(20,12(16,17)18)8-5-6-3-1-2-4-7(6)9(8)19/h1-2,6-9,19-20H,3-5H2.
What are the key properties of 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol?
2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol has a molecular weight of 304.23 g/mol, XLogP of 2.81, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol is sourced from PubChem (CID 89220997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).