3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propanenitrile

C25H20FN3 — CID 70553003

IUPAC3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propanenitrile
SMILESN#CCCc1[nH]c(F)nc1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H20FN3/c26-24-28-22(17-10-18-27)23(29-24)25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16H,10,17H2,(H,28,29)
InChIKeyOFVWUFRYGMZDFO-UHFFFAOYSA-N
MW381.45 g/mol
LogP5.39
Rot. Bonds6

About 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propanenitrile

3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propanenitrile (PubChem CID 70553003) has the molecular formula C25H20FN3 and a molecular weight of 381.45 g/mol. Its IUPAC name is 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propanenitrile.

Molecular Properties

Compound Name3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propanenitrile
PubChem CID70553003
Molecular FormulaC25H20FN3
Molecular Weight381.45 g/mol
Exact Mass381.16
IUPAC Name3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propanenitrile
SMILESN#CCCc1[nH]c(F)nc1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H20FN3/c26-24-28-22(17-10-18-27)23(29-24)25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16H,10,17H2,(H,28,29)
InChIKeyOFVWUFRYGMZDFO-UHFFFAOYSA-N
XLogP5.39
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.45
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propanenitrile?
The IUPAC name of 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propanenitrile (CID 70553003) is 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propanenitrile.
What is the SMILES notation for 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propanenitrile?
The canonical SMILES for 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propanenitrile is N#CCCc1[nH]c(F)nc1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propanenitrile?
The InChIKey is OFVWUFRYGMZDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3/c26-24-28-22(17-10-18-27)23(29-24)25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16H,10,17H2,(H,28,29).
What are the key properties of 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propanenitrile?
3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propanenitrile has a molecular weight of 381.45 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propanenitrile is sourced from PubChem (CID 70553003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).