(3-bromo-1,1,1-trifluoropropan-2-yl)oxy-diphenyl-undecoxysilane

C26H36BrF3O2Si — CID 91699830

IUPAC(3-bromo-1,1,1-trifluoropropan-2-yl)oxy-diphenyl-undecoxysilane
SMILESCCCCCCCCCCCO[Si](OC(CBr)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H36BrF3O2Si/c1-2-3-4-5-6-7-8-9-16-21-31-33(23-17-12-10-13-18-23,24-19-14-11-15-20-24)32-25(22-27)26(28,29)30/h10-15,17-20,25H,2-9,16,21-22H2,1H3
InChIKeyAWCVGRFHPKALHP-UHFFFAOYSA-N
MW545.56 g/mol
LogP7.13
Rot. Bonds16

About (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-diphenyl-undecoxysilane

(3-bromo-1,1,1-trifluoropropan-2-yl)oxy-diphenyl-undecoxysilane (PubChem CID 91699830) has the molecular formula C26H36BrF3O2Si and a molecular weight of 545.56 g/mol. Its IUPAC name is (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-diphenyl-undecoxysilane.

Molecular Properties

Compound Name(3-bromo-1,1,1-trifluoropropan-2-yl)oxy-diphenyl-undecoxysilane
PubChem CID91699830
Molecular FormulaC26H36BrF3O2Si
Molecular Weight545.56 g/mol
Exact Mass544.16
IUPAC Name(3-bromo-1,1,1-trifluoropropan-2-yl)oxy-diphenyl-undecoxysilane
SMILESCCCCCCCCCCCO[Si](OC(CBr)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H36BrF3O2Si/c1-2-3-4-5-6-7-8-9-16-21-31-33(23-17-12-10-13-18-23,24-19-14-11-15-20-24)32-25(22-27)26(28,29)30/h10-15,17-20,25H,2-9,16,21-22H2,1H3
InChIKeyAWCVGRFHPKALHP-UHFFFAOYSA-N
XLogP7.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.56
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-diphenyl-undecoxysilane?
The IUPAC name of (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-diphenyl-undecoxysilane (CID 91699830) is (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-diphenyl-undecoxysilane.
What is the SMILES notation for (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-diphenyl-undecoxysilane?
The canonical SMILES for (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-diphenyl-undecoxysilane is CCCCCCCCCCCO[Si](OC(CBr)C(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-diphenyl-undecoxysilane?
The InChIKey is AWCVGRFHPKALHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36BrF3O2Si/c1-2-3-4-5-6-7-8-9-16-21-31-33(23-17-12-10-13-18-23,24-19-14-11-15-20-24)32-25(22-27)26(28,29)30/h10-15,17-20,25H,2-9,16,21-22H2,1H3.
What are the key properties of (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-diphenyl-undecoxysilane?
(3-bromo-1,1,1-trifluoropropan-2-yl)oxy-diphenyl-undecoxysilane has a molecular weight of 545.56 g/mol, XLogP of 7.13, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-diphenyl-undecoxysilane is sourced from PubChem (CID 91699830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).