2,2-difluoro-1,1-diphenyl-4-tri(propan-2-yl)silylbut-3-yn-1-ol

C25H32F2OSi — CID 134846762

IUPAC2,2-difluoro-1,1-diphenyl-4-tri(propan-2-yl)silylbut-3-yn-1-ol
SMILESCC(C)[Si](C#CC(F)(F)C(O)(c1ccccc1)c1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C25H32F2OSi/c1-19(2)29(20(3)4,21(5)6)18-17-24(26,27)25(28,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,19-21,28H,1-6H3
InChIKeyIPVPCOSPOZYTQA-UHFFFAOYSA-N
MW414.61 g/mol
LogP6.78
Rot. Bonds6

About 2,2-difluoro-1,1-diphenyl-4-tri(propan-2-yl)silylbut-3-yn-1-ol

2,2-difluoro-1,1-diphenyl-4-tri(propan-2-yl)silylbut-3-yn-1-ol (PubChem CID 134846762) has the molecular formula C25H32F2OSi and a molecular weight of 414.61 g/mol. Its IUPAC name is 2,2-difluoro-1,1-diphenyl-4-tri(propan-2-yl)silylbut-3-yn-1-ol.

Molecular Properties

Compound Name2,2-difluoro-1,1-diphenyl-4-tri(propan-2-yl)silylbut-3-yn-1-ol
PubChem CID134846762
Molecular FormulaC25H32F2OSi
Molecular Weight414.61 g/mol
Exact Mass414.22
IUPAC Name2,2-difluoro-1,1-diphenyl-4-tri(propan-2-yl)silylbut-3-yn-1-ol
SMILESCC(C)[Si](C#CC(F)(F)C(O)(c1ccccc1)c1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C25H32F2OSi/c1-19(2)29(20(3)4,21(5)6)18-17-24(26,27)25(28,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,19-21,28H,1-6H3
InChIKeyIPVPCOSPOZYTQA-UHFFFAOYSA-N
XLogP6.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.61
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1,1-diphenyl-4-tri(propan-2-yl)silylbut-3-yn-1-ol?
The IUPAC name of 2,2-difluoro-1,1-diphenyl-4-tri(propan-2-yl)silylbut-3-yn-1-ol (CID 134846762) is 2,2-difluoro-1,1-diphenyl-4-tri(propan-2-yl)silylbut-3-yn-1-ol.
What is the SMILES notation for 2,2-difluoro-1,1-diphenyl-4-tri(propan-2-yl)silylbut-3-yn-1-ol?
The canonical SMILES for 2,2-difluoro-1,1-diphenyl-4-tri(propan-2-yl)silylbut-3-yn-1-ol is CC(C)[Si](C#CC(F)(F)C(O)(c1ccccc1)c1ccccc1)(C(C)C)C(C)C.
What is the InChIKey of 2,2-difluoro-1,1-diphenyl-4-tri(propan-2-yl)silylbut-3-yn-1-ol?
The InChIKey is IPVPCOSPOZYTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2OSi/c1-19(2)29(20(3)4,21(5)6)18-17-24(26,27)25(28,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,19-21,28H,1-6H3.
What are the key properties of 2,2-difluoro-1,1-diphenyl-4-tri(propan-2-yl)silylbut-3-yn-1-ol?
2,2-difluoro-1,1-diphenyl-4-tri(propan-2-yl)silylbut-3-yn-1-ol has a molecular weight of 414.61 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1,1-diphenyl-4-tri(propan-2-yl)silylbut-3-yn-1-ol is sourced from PubChem (CID 134846762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).