5-(4,4,4-trifluorobut-1-ynyl)-2-(2-trimethylsilylethoxymethylamino)benzenecarboximidoyl fluoride

C17H22F4N2OSi — CID 154620218

IUPAC5-(4,4,4-trifluorobut-1-ynyl)-2-(2-trimethylsilylethoxymethylamino)benzenecarboximidoyl fluoride
SMILES[H]/N=C(\F)c1cc(C#CCC(F)(F)F)ccc1NCOCC[Si](C)(C)C
InChIInChI=1S/C17H22F4N2OSi/c1-25(2,3)10-9-24-12-23-15-7-6-13(11-14(15)16(18)22)5-4-8-17(19,20)21/h6-7,11,22-23H,8-10,12H2,1-3H3/b22-16-
InChIKeySLYCLBANRBYJLV-JWGURIENSA-N
MW374.45 g/mol
LogP5.01
Rot. Bonds7

About 5-(4,4,4-trifluorobut-1-ynyl)-2-(2-trimethylsilylethoxymethylamino)benzenecarboximidoyl fluoride

5-(4,4,4-trifluorobut-1-ynyl)-2-(2-trimethylsilylethoxymethylamino)benzenecarboximidoyl fluoride (PubChem CID 154620218) has the molecular formula C17H22F4N2OSi and a molecular weight of 374.45 g/mol. Its IUPAC name is 5-(4,4,4-trifluorobut-1-ynyl)-2-(2-trimethylsilylethoxymethylamino)benzenecarboximidoyl fluoride.

Molecular Properties

Compound Name5-(4,4,4-trifluorobut-1-ynyl)-2-(2-trimethylsilylethoxymethylamino)benzenecarboximidoyl fluoride
PubChem CID154620218
Molecular FormulaC17H22F4N2OSi
Molecular Weight374.45 g/mol
Exact Mass374.14
IUPAC Name5-(4,4,4-trifluorobut-1-ynyl)-2-(2-trimethylsilylethoxymethylamino)benzenecarboximidoyl fluoride
SMILES[H]/N=C(\F)c1cc(C#CCC(F)(F)F)ccc1NCOCC[Si](C)(C)C
InChIInChI=1S/C17H22F4N2OSi/c1-25(2,3)10-9-24-12-23-15-7-6-13(11-14(15)16(18)22)5-4-8-17(19,20)21/h6-7,11,22-23H,8-10,12H2,1-3H3/b22-16-
InChIKeySLYCLBANRBYJLV-JWGURIENSA-N
XLogP5.01
TPSA45.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.45
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4,4-trifluorobut-1-ynyl)-2-(2-trimethylsilylethoxymethylamino)benzenecarboximidoyl fluoride?
The IUPAC name of 5-(4,4,4-trifluorobut-1-ynyl)-2-(2-trimethylsilylethoxymethylamino)benzenecarboximidoyl fluoride (CID 154620218) is 5-(4,4,4-trifluorobut-1-ynyl)-2-(2-trimethylsilylethoxymethylamino)benzenecarboximidoyl fluoride.
What is the SMILES notation for 5-(4,4,4-trifluorobut-1-ynyl)-2-(2-trimethylsilylethoxymethylamino)benzenecarboximidoyl fluoride?
The canonical SMILES for 5-(4,4,4-trifluorobut-1-ynyl)-2-(2-trimethylsilylethoxymethylamino)benzenecarboximidoyl fluoride is [H]/N=C(\F)c1cc(C#CCC(F)(F)F)ccc1NCOCC[Si](C)(C)C.
What is the InChIKey of 5-(4,4,4-trifluorobut-1-ynyl)-2-(2-trimethylsilylethoxymethylamino)benzenecarboximidoyl fluoride?
The InChIKey is SLYCLBANRBYJLV-JWGURIENSA-N. The full InChI is InChI=1S/C17H22F4N2OSi/c1-25(2,3)10-9-24-12-23-15-7-6-13(11-14(15)16(18)22)5-4-8-17(19,20)21/h6-7,11,22-23H,8-10,12H2,1-3H3/b22-16-.
What are the key properties of 5-(4,4,4-trifluorobut-1-ynyl)-2-(2-trimethylsilylethoxymethylamino)benzenecarboximidoyl fluoride?
5-(4,4,4-trifluorobut-1-ynyl)-2-(2-trimethylsilylethoxymethylamino)benzenecarboximidoyl fluoride has a molecular weight of 374.45 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,4-trifluorobut-1-ynyl)-2-(2-trimethylsilylethoxymethylamino)benzenecarboximidoyl fluoride is sourced from PubChem (CID 154620218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).