2-(benzhydrylideneamino)-3-(4-bromo-3-fluorophenyl)propanenitrile

C22H16BrFN2 — CID 170754470

IUPAC2-(benzhydrylideneamino)-3-(4-bromo-3-fluorophenyl)propanenitrile
SMILESN#CC(Cc1ccc(Br)c(F)c1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H16BrFN2/c23-20-12-11-16(14-21(20)24)13-19(15-25)26-22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,14,19H,13H2
InChIKeyCRCUUBPHBOVRAI-UHFFFAOYSA-N
MW407.29 g/mol
LogP5.56
Rot. Bonds5

About 2-(benzhydrylideneamino)-3-(4-bromo-3-fluorophenyl)propanenitrile

2-(benzhydrylideneamino)-3-(4-bromo-3-fluorophenyl)propanenitrile (PubChem CID 170754470) has the molecular formula C22H16BrFN2 and a molecular weight of 407.29 g/mol. Its IUPAC name is 2-(benzhydrylideneamino)-3-(4-bromo-3-fluorophenyl)propanenitrile.

Molecular Properties

Compound Name2-(benzhydrylideneamino)-3-(4-bromo-3-fluorophenyl)propanenitrile
PubChem CID170754470
Molecular FormulaC22H16BrFN2
Molecular Weight407.29 g/mol
Exact Mass406.05
IUPAC Name2-(benzhydrylideneamino)-3-(4-bromo-3-fluorophenyl)propanenitrile
SMILESN#CC(Cc1ccc(Br)c(F)c1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H16BrFN2/c23-20-12-11-16(14-21(20)24)13-19(15-25)26-22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,14,19H,13H2
InChIKeyCRCUUBPHBOVRAI-UHFFFAOYSA-N
XLogP5.56
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.29
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-bromo-3-fluorophenyl)propanenitrile?
The IUPAC name of 2-(benzhydrylideneamino)-3-(4-bromo-3-fluorophenyl)propanenitrile (CID 170754470) is 2-(benzhydrylideneamino)-3-(4-bromo-3-fluorophenyl)propanenitrile.
What is the SMILES notation for 2-(benzhydrylideneamino)-3-(4-bromo-3-fluorophenyl)propanenitrile?
The canonical SMILES for 2-(benzhydrylideneamino)-3-(4-bromo-3-fluorophenyl)propanenitrile is N#CC(Cc1ccc(Br)c(F)c1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(benzhydrylideneamino)-3-(4-bromo-3-fluorophenyl)propanenitrile?
The InChIKey is CRCUUBPHBOVRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrFN2/c23-20-12-11-16(14-21(20)24)13-19(15-25)26-22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,14,19H,13H2.
What are the key properties of 2-(benzhydrylideneamino)-3-(4-bromo-3-fluorophenyl)propanenitrile?
2-(benzhydrylideneamino)-3-(4-bromo-3-fluorophenyl)propanenitrile has a molecular weight of 407.29 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylideneamino)-3-(4-bromo-3-fluorophenyl)propanenitrile is sourced from PubChem (CID 170754470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).