4-(5-fluorobenzotriazol-2-yl)but-1-ynyl-trimethylsilane

C13H16FN3Si — CID 66598539

IUPAC4-(5-fluorobenzotriazol-2-yl)but-1-ynyl-trimethylsilane
SMILESC[Si](C)(C)C#CCCn1nc2ccc(F)cc2n1
InChIInChI=1S/C13H16FN3Si/c1-18(2,3)9-5-4-8-17-15-12-7-6-11(14)10-13(12)16-17/h6-7,10H,4,8H2,1-3H3
InChIKeyLKXKKTAVUAAGRH-UHFFFAOYSA-N
MW261.38 g/mol
LogP2.84
Rot. Bonds2

About 4-(5-fluorobenzotriazol-2-yl)but-1-ynyl-trimethylsilane

4-(5-fluorobenzotriazol-2-yl)but-1-ynyl-trimethylsilane (PubChem CID 66598539) has the molecular formula C13H16FN3Si and a molecular weight of 261.38 g/mol. Its IUPAC name is 4-(5-fluorobenzotriazol-2-yl)but-1-ynyl-trimethylsilane.

Molecular Properties

Compound Name4-(5-fluorobenzotriazol-2-yl)but-1-ynyl-trimethylsilane
PubChem CID66598539
Molecular FormulaC13H16FN3Si
Molecular Weight261.38 g/mol
Exact Mass261.11
IUPAC Name4-(5-fluorobenzotriazol-2-yl)but-1-ynyl-trimethylsilane
SMILESC[Si](C)(C)C#CCCn1nc2ccc(F)cc2n1
InChIInChI=1S/C13H16FN3Si/c1-18(2,3)9-5-4-8-17-15-12-7-6-11(14)10-13(12)16-17/h6-7,10H,4,8H2,1-3H3
InChIKeyLKXKKTAVUAAGRH-UHFFFAOYSA-N
XLogP2.84
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.38
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(5-fluorobenzotriazol-2-yl)but-1-ynyl-trimethylsilane?
The IUPAC name of 4-(5-fluorobenzotriazol-2-yl)but-1-ynyl-trimethylsilane (CID 66598539) is 4-(5-fluorobenzotriazol-2-yl)but-1-ynyl-trimethylsilane.
What is the SMILES notation for 4-(5-fluorobenzotriazol-2-yl)but-1-ynyl-trimethylsilane?
The canonical SMILES for 4-(5-fluorobenzotriazol-2-yl)but-1-ynyl-trimethylsilane is C[Si](C)(C)C#CCCn1nc2ccc(F)cc2n1.
What is the InChIKey of 4-(5-fluorobenzotriazol-2-yl)but-1-ynyl-trimethylsilane?
The InChIKey is LKXKKTAVUAAGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3Si/c1-18(2,3)9-5-4-8-17-15-12-7-6-11(14)10-13(12)16-17/h6-7,10H,4,8H2,1-3H3.
What are the key properties of 4-(5-fluorobenzotriazol-2-yl)but-1-ynyl-trimethylsilane?
4-(5-fluorobenzotriazol-2-yl)but-1-ynyl-trimethylsilane has a molecular weight of 261.38 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluorobenzotriazol-2-yl)but-1-ynyl-trimethylsilane is sourced from PubChem (CID 66598539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).