2-(5-butyl-5-methylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol

C20H20F6OSi — CID 122180199

IUPAC2-(5-butyl-5-methylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCCC[Si]1(C)c2ccccc2-c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C20H20F6OSi/c1-3-4-11-28(2)16-8-6-5-7-14(16)15-12-13(9-10-17(15)28)18(27,19(21,22)23)20(24,25)26/h5-10,12,27H,3-4,11H2,1-2H3
InChIKeyZCGWLRACIGAJIP-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.97
Rot. Bonds4

About 2-(5-butyl-5-methylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol

2-(5-butyl-5-methylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 122180199) has the molecular formula C20H20F6OSi and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-(5-butyl-5-methylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-(5-butyl-5-methylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID122180199
Molecular FormulaC20H20F6OSi
Molecular Weight418.45 g/mol
Exact Mass418.12
IUPAC Name2-(5-butyl-5-methylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCCC[Si]1(C)c2ccccc2-c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C20H20F6OSi/c1-3-4-11-28(2)16-8-6-5-7-14(16)15-12-13(9-10-17(15)28)18(27,19(21,22)23)20(24,25)26/h5-10,12,27H,3-4,11H2,1-2H3
InChIKeyZCGWLRACIGAJIP-UHFFFAOYSA-N
XLogP4.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(5-butyl-5-methylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Related Compounds

alpha-Ethyl-alpha-phenyl-3-(trifluoromethyl)benzenemethanol
CID 41870
3,3,3',3'-Tetrakis(trifluoromethyl)-1,1'-spirobi[2,1-benzoxasilole]
CID 338472
2-[4-[Diethyl(methyl)silyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 168271253
1,1,1,3,3,3-Hexafluoro-2-(4-triethylsilylphenyl)propan-2-ol
CID 168272454
2-[4-[Cyclohexyl(dimethyl)silyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 168278822
2-[4-[Benzyl(dimethyl)silyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 168281096
2-[4-[Dimethyl(prop-2-enyl)silyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 168282113
2-[4-[Tert-butyl(dimethyl)silyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 168282164
2-[4-[Dimethyl(trimethylsilyl)silyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 168282776
2-[4-[Dimethyl(phenyl)silyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 168285849
1,1,1,3,3,3-Hexafluoro-2-(4-tripropylsilylphenyl)propan-2-ol
CID 168293391
2-(5,5-Dibutylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 122180196

Frequently Asked Questions

What is the IUPAC name of 2-(5-butyl-5-methylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-(5-butyl-5-methylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 122180199) is 2-(5-butyl-5-methylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-(5-butyl-5-methylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-(5-butyl-5-methylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol is CCCC[Si]1(C)c2ccccc2-c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21.
What is the InChIKey of 2-(5-butyl-5-methylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is ZCGWLRACIGAJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6OSi/c1-3-4-11-28(2)16-8-6-5-7-14(16)15-12-13(9-10-17(15)28)18(27,19(21,22)23)20(24,25)26/h5-10,12,27H,3-4,11H2,1-2H3.
What are the key properties of 2-(5-butyl-5-methylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-(5-butyl-5-methylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 418.45 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-butyl-5-methylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 122180199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).