2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-2,2-difluoroethanol

C17H26F2O2Si — CID 67812842

IUPAC2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-2,2-difluoroethanol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCc2c1cccc2C(F)(F)CO
InChIInChI=1S/C17H26F2O2Si/c1-16(2,3)22(4,5)21-15-10-9-12-13(15)7-6-8-14(12)17(18,19)11-20/h6-8,15,20H,9-11H2,1-5H3/t15-/m0/s1
InChIKeyXXJFNRHHGGQINU-HNNXBMFYSA-N
MW328.48 g/mol
LogP4.78
Rot. Bonds4

About 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-2,2-difluoroethanol

2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-2,2-difluoroethanol (PubChem CID 67812842) has the molecular formula C17H26F2O2Si and a molecular weight of 328.48 g/mol. Its IUPAC name is 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-2,2-difluoroethanol.

Molecular Properties

Compound Name2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-2,2-difluoroethanol
PubChem CID67812842
Molecular FormulaC17H26F2O2Si
Molecular Weight328.48 g/mol
Exact Mass328.17
IUPAC Name2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-2,2-difluoroethanol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCc2c1cccc2C(F)(F)CO
InChIInChI=1S/C17H26F2O2Si/c1-16(2,3)22(4,5)21-15-10-9-12-13(15)7-6-8-14(12)17(18,19)11-20/h6-8,15,20H,9-11H2,1-5H3/t15-/m0/s1
InChIKeyXXJFNRHHGGQINU-HNNXBMFYSA-N
XLogP4.78
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-2,3-dihydro-1H-inden-1-ol
CID 23082867
(1S)-4-Methylindan-1-ol
CID 11615192
(r)-4-Methyl-indan-1-ol
CID 11629630
(1S)-4-(Trifluoromethyl)indan-1-ol
CID 67058205
(1R)-4-(Trifluoromethyl)-2,3-dihydro-1H-inden-1-ol
CID 71299622
3-Methylidene-5-(trifluoromethyl)-1,2-dihydroinden-1-ol
CID 134966825
(S)-6-trifluoromethyl-indan-1-ol
CID 67811672
1,1,1-Trifluoro-2-[2-[tri(propan-2-yl)silyloxymethyl]phenyl]propan-2-ol
CID 134832651
(1S,2S)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,3-dihydro-1H-inden-1-ol
CID 134967793
tert-butyl-dimethyl-[[(1S,2S)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]silane
CID 162537325
2-fluoro-4-prop-2-enyl-2,3-dihydro-1H-inden-1-ol
CID 14515313
5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol
CID 24820473

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-2,2-difluoroethanol?
The IUPAC name of 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-2,2-difluoroethanol (CID 67812842) is 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-2,2-difluoroethanol.
What is the SMILES notation for 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-2,2-difluoroethanol?
The canonical SMILES for 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-2,2-difluoroethanol is CC(C)(C)[Si](C)(C)O[C@H]1CCc2c1cccc2C(F)(F)CO.
What is the InChIKey of 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-2,2-difluoroethanol?
The InChIKey is XXJFNRHHGGQINU-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26F2O2Si/c1-16(2,3)22(4,5)21-15-10-9-12-13(15)7-6-8-14(12)17(18,19)11-20/h6-8,15,20H,9-11H2,1-5H3/t15-/m0/s1.
What are the key properties of 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-2,2-difluoroethanol?
2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-2,2-difluoroethanol has a molecular weight of 328.48 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-2,2-difluoroethanol is sourced from PubChem (CID 67812842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).