2-(8-bromo-2-fluoro-6-methylnaphthalen-1-yl)ethynyl-tri(propan-2-yl)silane

C22H28BrFSi — CID 174103596

IUPAC2-(8-bromo-2-fluoro-6-methylnaphthalen-1-yl)ethynyl-tri(propan-2-yl)silane
SMILESCc1cc(Br)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
InChIInChI=1S/C22H28BrFSi/c1-14(2)25(15(3)4,16(5)6)11-10-19-21(24)9-8-18-12-17(7)13-20(23)22(18)19/h8-9,12-16H,1-7H3
InChIKeyBAKMSTFPMVZBDQ-UHFFFAOYSA-N
MW419.45 g/mol
LogP7.62
Rot. Bonds3

About 2-(8-bromo-2-fluoro-6-methylnaphthalen-1-yl)ethynyl-tri(propan-2-yl)silane

2-(8-bromo-2-fluoro-6-methylnaphthalen-1-yl)ethynyl-tri(propan-2-yl)silane (PubChem CID 174103596) has the molecular formula C22H28BrFSi and a molecular weight of 419.45 g/mol. Its IUPAC name is 2-(8-bromo-2-fluoro-6-methylnaphthalen-1-yl)ethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-(8-bromo-2-fluoro-6-methylnaphthalen-1-yl)ethynyl-tri(propan-2-yl)silane
PubChem CID174103596
Molecular FormulaC22H28BrFSi
Molecular Weight419.45 g/mol
Exact Mass418.11
IUPAC Name2-(8-bromo-2-fluoro-6-methylnaphthalen-1-yl)ethynyl-tri(propan-2-yl)silane
SMILESCc1cc(Br)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
InChIInChI=1S/C22H28BrFSi/c1-14(2)25(15(3)4,16(5)6)11-10-19-21(24)9-8-18-12-17(7)13-20(23)22(18)19/h8-9,12-16H,1-7H3
InChIKeyBAKMSTFPMVZBDQ-UHFFFAOYSA-N
XLogP7.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.45
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-(8-bromo-2-fluoro-6-methylnaphthalen-1-yl)ethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-(8-bromo-2-fluoro-6-methylnaphthalen-1-yl)ethynyl-tri(propan-2-yl)silane (CID 174103596) is 2-(8-bromo-2-fluoro-6-methylnaphthalen-1-yl)ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-(8-bromo-2-fluoro-6-methylnaphthalen-1-yl)ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-(8-bromo-2-fluoro-6-methylnaphthalen-1-yl)ethynyl-tri(propan-2-yl)silane is Cc1cc(Br)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1.
What is the InChIKey of 2-(8-bromo-2-fluoro-6-methylnaphthalen-1-yl)ethynyl-tri(propan-2-yl)silane?
The InChIKey is BAKMSTFPMVZBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrFSi/c1-14(2)25(15(3)4,16(5)6)11-10-19-21(24)9-8-18-12-17(7)13-20(23)22(18)19/h8-9,12-16H,1-7H3.
What are the key properties of 2-(8-bromo-2-fluoro-6-methylnaphthalen-1-yl)ethynyl-tri(propan-2-yl)silane?
2-(8-bromo-2-fluoro-6-methylnaphthalen-1-yl)ethynyl-tri(propan-2-yl)silane has a molecular weight of 419.45 g/mol, XLogP of 7.62, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-2-fluoro-6-methylnaphthalen-1-yl)ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 174103596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).