2,3,4,5,6-pentafluoro-N-(triethoxysilylmethyl)aniline

C13H18F5NO3Si — CID 90172770

IUPAC2,3,4,5,6-pentafluoro-N-(triethoxysilylmethyl)aniline
SMILESCCO[Si](CNc1c(F)c(F)c(F)c(F)c1F)(OCC)OCC
InChIInChI=1S/C13H18F5NO3Si/c1-4-20-23(21-5-2,22-6-3)7-19-13-11(17)9(15)8(14)10(16)12(13)18/h19H,4-7H2,1-3H3
InChIKeyQCBGDPLPDGYIPR-UHFFFAOYSA-N
MW359.37 g/mol
LogP3.38
Rot. Bonds9

About 2,3,4,5,6-pentafluoro-N-(triethoxysilylmethyl)aniline

2,3,4,5,6-pentafluoro-N-(triethoxysilylmethyl)aniline (PubChem CID 90172770) has the molecular formula C13H18F5NO3Si and a molecular weight of 359.37 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-(triethoxysilylmethyl)aniline.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-(triethoxysilylmethyl)aniline
PubChem CID90172770
Molecular FormulaC13H18F5NO3Si
Molecular Weight359.37 g/mol
Exact Mass359.10
IUPAC Name2,3,4,5,6-pentafluoro-N-(triethoxysilylmethyl)aniline
SMILESCCO[Si](CNc1c(F)c(F)c(F)c(F)c1F)(OCC)OCC
InChIInChI=1S/C13H18F5NO3Si/c1-4-20-23(21-5-2,22-6-3)7-19-13-11(17)9(15)8(14)10(16)12(13)18/h19H,4-7H2,1-3H3
InChIKeyQCBGDPLPDGYIPR-UHFFFAOYSA-N
XLogP3.38
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-(triethoxysilylmethyl)aniline?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-(triethoxysilylmethyl)aniline (CID 90172770) is 2,3,4,5,6-pentafluoro-N-(triethoxysilylmethyl)aniline.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-(triethoxysilylmethyl)aniline?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-(triethoxysilylmethyl)aniline is CCO[Si](CNc1c(F)c(F)c(F)c(F)c1F)(OCC)OCC.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-(triethoxysilylmethyl)aniline?
The InChIKey is QCBGDPLPDGYIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F5NO3Si/c1-4-20-23(21-5-2,22-6-3)7-19-13-11(17)9(15)8(14)10(16)12(13)18/h19H,4-7H2,1-3H3.
What are the key properties of 2,3,4,5,6-pentafluoro-N-(triethoxysilylmethyl)aniline?
2,3,4,5,6-pentafluoro-N-(triethoxysilylmethyl)aniline has a molecular weight of 359.37 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-(triethoxysilylmethyl)aniline is sourced from PubChem (CID 90172770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).