2-(benzhydrylideneamino)-3-(5-bromo-3-fluoro-2-pyridinyl)propanenitrile

C21H15BrFN3 — CID 170711276

IUPAC2-(benzhydrylideneamino)-3-(5-bromo-3-fluoro-2-pyridinyl)propanenitrile
SMILESN#CC(Cc1ncc(Br)cc1F)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H15BrFN3/c22-17-11-19(23)20(25-14-17)12-18(13-24)26-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-11,14,18H,12H2
InChIKeyPNKRIFNRQANVGB-UHFFFAOYSA-N
MW408.27 g/mol
LogP4.96
Rot. Bonds5

About 2-(benzhydrylideneamino)-3-(5-bromo-3-fluoro-2-pyridinyl)propanenitrile

2-(benzhydrylideneamino)-3-(5-bromo-3-fluoro-2-pyridinyl)propanenitrile (PubChem CID 170711276) has the molecular formula C21H15BrFN3 and a molecular weight of 408.27 g/mol. Its IUPAC name is 2-(benzhydrylideneamino)-3-(5-bromo-3-fluoro-2-pyridinyl)propanenitrile.

Molecular Properties

Compound Name2-(benzhydrylideneamino)-3-(5-bromo-3-fluoro-2-pyridinyl)propanenitrile
PubChem CID170711276
Molecular FormulaC21H15BrFN3
Molecular Weight408.27 g/mol
Exact Mass407.04
IUPAC Name2-(benzhydrylideneamino)-3-(5-bromo-3-fluoro-2-pyridinyl)propanenitrile
SMILESN#CC(Cc1ncc(Br)cc1F)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H15BrFN3/c22-17-11-19(23)20(25-14-17)12-18(13-24)26-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-11,14,18H,12H2
InChIKeyPNKRIFNRQANVGB-UHFFFAOYSA-N
XLogP4.96
TPSA49.04 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylideneamino)-3-(5-bromo-3-fluoro-2-pyridinyl)propanenitrile?
The IUPAC name of 2-(benzhydrylideneamino)-3-(5-bromo-3-fluoro-2-pyridinyl)propanenitrile (CID 170711276) is 2-(benzhydrylideneamino)-3-(5-bromo-3-fluoro-2-pyridinyl)propanenitrile.
What is the SMILES notation for 2-(benzhydrylideneamino)-3-(5-bromo-3-fluoro-2-pyridinyl)propanenitrile?
The canonical SMILES for 2-(benzhydrylideneamino)-3-(5-bromo-3-fluoro-2-pyridinyl)propanenitrile is N#CC(Cc1ncc(Br)cc1F)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(benzhydrylideneamino)-3-(5-bromo-3-fluoro-2-pyridinyl)propanenitrile?
The InChIKey is PNKRIFNRQANVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrFN3/c22-17-11-19(23)20(25-14-17)12-18(13-24)26-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-11,14,18H,12H2.
What are the key properties of 2-(benzhydrylideneamino)-3-(5-bromo-3-fluoro-2-pyridinyl)propanenitrile?
2-(benzhydrylideneamino)-3-(5-bromo-3-fluoro-2-pyridinyl)propanenitrile has a molecular weight of 408.27 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylideneamino)-3-(5-bromo-3-fluoro-2-pyridinyl)propanenitrile is sourced from PubChem (CID 170711276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).