2-(1,2-ditert-butyl-2,3-dihydro-1H-inden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol

C20H26F6O — CID 91052120

IUPAC2-(1,2-ditert-butyl-2,3-dihydro-1H-inden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC(C)(C)C1Cc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2C1C(C)(C)C
InChIInChI=1S/C20H26F6O/c1-16(2,3)14-10-11-9-12(7-8-13(11)15(14)17(4,5)6)18(27,19(21,22)23)20(24,25)26/h7-9,14-15,27H,10H2,1-6H3
InChIKeySXKOEBGWAXPSIC-UHFFFAOYSA-N
MW396.42 g/mol
LogP6.35
Rot. Bonds1

About 2-(1,2-ditert-butyl-2,3-dihydro-1H-inden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol

2-(1,2-ditert-butyl-2,3-dihydro-1H-inden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 91052120) has the molecular formula C20H26F6O and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-(1,2-ditert-butyl-2,3-dihydro-1H-inden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-(1,2-ditert-butyl-2,3-dihydro-1H-inden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID91052120
Molecular FormulaC20H26F6O
Molecular Weight396.42 g/mol
Exact Mass396.19
IUPAC Name2-(1,2-ditert-butyl-2,3-dihydro-1H-inden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC(C)(C)C1Cc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2C1C(C)(C)C
InChIInChI=1S/C20H26F6O/c1-16(2,3)14-10-11-9-12(7-8-13(11)15(14)17(4,5)6)18(27,19(21,22)23)20(24,25)26/h7-9,14-15,27H,10H2,1-6H3
InChIKeySXKOEBGWAXPSIC-UHFFFAOYSA-N
XLogP6.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.42
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-(1,2-ditert-butyl-2,3-dihydro-1H-inden-5-yl)-1,1,1,3,3,3-hexafluoropropan-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 2-(1,2-ditert-butyl-2,3-dihydro-1H-inden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-(1,2-ditert-butyl-2,3-dihydro-1H-inden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 91052120) is 2-(1,2-ditert-butyl-2,3-dihydro-1H-inden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-(1,2-ditert-butyl-2,3-dihydro-1H-inden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-(1,2-ditert-butyl-2,3-dihydro-1H-inden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol is CC(C)(C)C1Cc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2C1C(C)(C)C.
What is the InChIKey of 2-(1,2-ditert-butyl-2,3-dihydro-1H-inden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is SXKOEBGWAXPSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F6O/c1-16(2,3)14-10-11-9-12(7-8-13(11)15(14)17(4,5)6)18(27,19(21,22)23)20(24,25)26/h7-9,14-15,27H,10H2,1-6H3.
What are the key properties of 2-(1,2-ditert-butyl-2,3-dihydro-1H-inden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-(1,2-ditert-butyl-2,3-dihydro-1H-inden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 396.42 g/mol, XLogP of 6.35, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-ditert-butyl-2,3-dihydro-1H-inden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 91052120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).