4-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]butanenitrile

C15H18FNSi — CID 59305367

IUPAC4-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]butanenitrile
SMILESC[Si](C)(C)C#Cc1ccc(F)c(CCCC#N)c1
InChIInChI=1S/C15H18FNSi/c1-18(2,3)11-9-13-7-8-15(16)14(12-13)6-4-5-10-17/h7-8,12H,4-6H2,1-3H3
InChIKeyGOFPFVQHQNKNDT-UHFFFAOYSA-N
MW259.40 g/mol
LogP3.90
Rot. Bonds3

About 4-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]butanenitrile

4-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]butanenitrile (PubChem CID 59305367) has the molecular formula C15H18FNSi and a molecular weight of 259.40 g/mol. Its IUPAC name is 4-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]butanenitrile.

Molecular Properties

Compound Name4-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]butanenitrile
PubChem CID59305367
Molecular FormulaC15H18FNSi
Molecular Weight259.40 g/mol
Exact Mass259.12
IUPAC Name4-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]butanenitrile
SMILESC[Si](C)(C)C#Cc1ccc(F)c(CCCC#N)c1
InChIInChI=1S/C15H18FNSi/c1-18(2,3)11-9-13-7-8-15(16)14(12-13)6-4-5-10-17/h7-8,12H,4-6H2,1-3H3
InChIKeyGOFPFVQHQNKNDT-UHFFFAOYSA-N
XLogP3.90
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-[2-[3-cyanopropyl(dimethyl)silyl]ethynyl]phenyl]ethynyl-dimethylsilyl]butanenitrile
CID 10571600
4-(2-fluoro-4-methylphenyl)butanenitrile
CID 83925764
3-(5-chloro-2-fluorophenyl)propanenitrile
CID 82468446
3-(2-trimethylsilylethynyl)benzonitrile
CID 22570318
4-[(2,5-difluorophenyl)methylamino]butanenitrile
CID 63795516
4-[4-(2-trimethylsilylethynyl)phenyl]benzonitrile
CID 69484722
(2-fluoro-5-prop-1-ynylphenyl)methanol
CID 67687756
[2,6-difluoro-4-(2-trimethylsilylethynyl)phenyl]methanol
CID 151363788
2-(4-bromo-5-methylhexyl)-1,4-difluorobenzene
CID 64509441
(3-butyl-4-fluorophenyl)-trimethylsilane
CID 15292812
1-butyl-4-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene
CID 22112211
trimethyl(2-naphthalen-2-ylethynyl)silane
CID 12579656

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]butanenitrile?
The IUPAC name of 4-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]butanenitrile (CID 59305367) is 4-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]butanenitrile.
What is the SMILES notation for 4-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]butanenitrile?
The canonical SMILES for 4-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]butanenitrile is C[Si](C)(C)C#Cc1ccc(F)c(CCCC#N)c1.
What is the InChIKey of 4-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]butanenitrile?
The InChIKey is GOFPFVQHQNKNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNSi/c1-18(2,3)11-9-13-7-8-15(16)14(12-13)6-4-5-10-17/h7-8,12H,4-6H2,1-3H3.
What are the key properties of 4-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]butanenitrile?
4-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]butanenitrile has a molecular weight of 259.40 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]butanenitrile is sourced from PubChem (CID 59305367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).