3-fluoro-4-[(3-fluorophenyl)-hydroxymethyl]-2-trimethylsilylbenzonitrile

C17H17F2NOSi — CID 22260946

IUPAC3-fluoro-4-[(3-fluorophenyl)-hydroxymethyl]-2-trimethylsilylbenzonitrile
SMILESC[Si](C)(C)c1c(C#N)ccc(C(O)c2cccc(F)c2)c1F
InChIInChI=1S/C17H17F2NOSi/c1-22(2,3)17-12(10-20)7-8-14(15(17)19)16(21)11-5-4-6-13(18)9-11/h4-9,16,21H,1-3H3
InChIKeyQHXPOGBQNILTIR-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.46
Rot. Bonds3

About 3-fluoro-4-[(3-fluorophenyl)-hydroxymethyl]-2-trimethylsilylbenzonitrile

3-fluoro-4-[(3-fluorophenyl)-hydroxymethyl]-2-trimethylsilylbenzonitrile (PubChem CID 22260946) has the molecular formula C17H17F2NOSi and a molecular weight of 317.41 g/mol. Its IUPAC name is 3-fluoro-4-[(3-fluorophenyl)-hydroxymethyl]-2-trimethylsilylbenzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(3-fluorophenyl)-hydroxymethyl]-2-trimethylsilylbenzonitrile
PubChem CID22260946
Molecular FormulaC17H17F2NOSi
Molecular Weight317.41 g/mol
Exact Mass317.10
IUPAC Name3-fluoro-4-[(3-fluorophenyl)-hydroxymethyl]-2-trimethylsilylbenzonitrile
SMILESC[Si](C)(C)c1c(C#N)ccc(C(O)c2cccc(F)c2)c1F
InChIInChI=1S/C17H17F2NOSi/c1-22(2,3)17-12(10-20)7-8-14(15(17)19)16(21)11-5-4-6-13(18)9-11/h4-9,16,21H,1-3H3
InChIKeyQHXPOGBQNILTIR-UHFFFAOYSA-N
XLogP3.46
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(3-fluorophenyl)-hydroxymethyl]-2-trimethylsilylbenzonitrile?
The IUPAC name of 3-fluoro-4-[(3-fluorophenyl)-hydroxymethyl]-2-trimethylsilylbenzonitrile (CID 22260946) is 3-fluoro-4-[(3-fluorophenyl)-hydroxymethyl]-2-trimethylsilylbenzonitrile.
What is the SMILES notation for 3-fluoro-4-[(3-fluorophenyl)-hydroxymethyl]-2-trimethylsilylbenzonitrile?
The canonical SMILES for 3-fluoro-4-[(3-fluorophenyl)-hydroxymethyl]-2-trimethylsilylbenzonitrile is C[Si](C)(C)c1c(C#N)ccc(C(O)c2cccc(F)c2)c1F.
What is the InChIKey of 3-fluoro-4-[(3-fluorophenyl)-hydroxymethyl]-2-trimethylsilylbenzonitrile?
The InChIKey is QHXPOGBQNILTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NOSi/c1-22(2,3)17-12(10-20)7-8-14(15(17)19)16(21)11-5-4-6-13(18)9-11/h4-9,16,21H,1-3H3.
What are the key properties of 3-fluoro-4-[(3-fluorophenyl)-hydroxymethyl]-2-trimethylsilylbenzonitrile?
3-fluoro-4-[(3-fluorophenyl)-hydroxymethyl]-2-trimethylsilylbenzonitrile has a molecular weight of 317.41 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(3-fluorophenyl)-hydroxymethyl]-2-trimethylsilylbenzonitrile is sourced from PubChem (CID 22260946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).