(5-bromo-4-fluoro-1-isocyano-2,3-dihydroinden-1-yl)oxy-trimethylsilane

C13H15BrFNOSi — CID 164706882

IUPAC(5-bromo-4-fluoro-1-isocyano-2,3-dihydroinden-1-yl)oxy-trimethylsilane
SMILES[C-]#[N+]C1(O[Si](C)(C)C)CCc2c1ccc(Br)c2F
InChIInChI=1S/C13H15BrFNOSi/c1-16-13(17-18(2,3)4)8-7-9-10(13)5-6-11(14)12(9)15/h5-6H,7-8H2,2-4H3
InChIKeyGTIMFRAZHNUVBS-UHFFFAOYSA-N
MW328.26 g/mol
LogP4.46
Rot. Bonds2

About (5-bromo-4-fluoro-1-isocyano-2,3-dihydroinden-1-yl)oxy-trimethylsilane

(5-bromo-4-fluoro-1-isocyano-2,3-dihydroinden-1-yl)oxy-trimethylsilane (PubChem CID 164706882) has the molecular formula C13H15BrFNOSi and a molecular weight of 328.26 g/mol. Its IUPAC name is (5-bromo-4-fluoro-1-isocyano-2,3-dihydroinden-1-yl)oxy-trimethylsilane.

Molecular Properties

Compound Name(5-bromo-4-fluoro-1-isocyano-2,3-dihydroinden-1-yl)oxy-trimethylsilane
PubChem CID164706882
Molecular FormulaC13H15BrFNOSi
Molecular Weight328.26 g/mol
Exact Mass327.01
IUPAC Name(5-bromo-4-fluoro-1-isocyano-2,3-dihydroinden-1-yl)oxy-trimethylsilane
SMILES[C-]#[N+]C1(O[Si](C)(C)C)CCc2c1ccc(Br)c2F
InChIInChI=1S/C13H15BrFNOSi/c1-16-13(17-18(2,3)4)8-7-9-10(13)5-6-11(14)12(9)15/h5-6H,7-8H2,2-4H3
InChIKeyGTIMFRAZHNUVBS-UHFFFAOYSA-N
XLogP4.46
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-4-fluoro-1-trimethylsilyloxy-2,3-dihydroindene-1-carbonitrile
CID 150204545
(5-Bromo-7-fluoro-1-isocyano-2,3-dihydroinden-1-yl)oxy-trimethylsilane
CID 164706932
(5-Bromo-1-isocyano-2,3-dihydroinden-1-yl)oxy-trimethylsilane
CID 156672580

Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-fluoro-1-isocyano-2,3-dihydroinden-1-yl)oxy-trimethylsilane?
The IUPAC name of (5-bromo-4-fluoro-1-isocyano-2,3-dihydroinden-1-yl)oxy-trimethylsilane (CID 164706882) is (5-bromo-4-fluoro-1-isocyano-2,3-dihydroinden-1-yl)oxy-trimethylsilane.
What is the SMILES notation for (5-bromo-4-fluoro-1-isocyano-2,3-dihydroinden-1-yl)oxy-trimethylsilane?
The canonical SMILES for (5-bromo-4-fluoro-1-isocyano-2,3-dihydroinden-1-yl)oxy-trimethylsilane is [C-]#[N+]C1(O[Si](C)(C)C)CCc2c1ccc(Br)c2F.
What is the InChIKey of (5-bromo-4-fluoro-1-isocyano-2,3-dihydroinden-1-yl)oxy-trimethylsilane?
The InChIKey is GTIMFRAZHNUVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNOSi/c1-16-13(17-18(2,3)4)8-7-9-10(13)5-6-11(14)12(9)15/h5-6H,7-8H2,2-4H3.
What are the key properties of (5-bromo-4-fluoro-1-isocyano-2,3-dihydroinden-1-yl)oxy-trimethylsilane?
(5-bromo-4-fluoro-1-isocyano-2,3-dihydroinden-1-yl)oxy-trimethylsilane has a molecular weight of 328.26 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-fluoro-1-isocyano-2,3-dihydroinden-1-yl)oxy-trimethylsilane is sourced from PubChem (CID 164706882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).