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

C22H17FN2 — CID 58458910

IUPAC2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanenitrile
SMILESN#CC(Cc1ccc(F)cc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H17FN2/c23-20-13-11-17(12-14-20)15-21(16-24)25-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,21H,15H2
InChIKeyTWFZJYOBUZRUNH-UHFFFAOYSA-N
MW328.39 g/mol
LogP4.80
Rot. Bonds5

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

2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanenitrile (PubChem CID 58458910) has the molecular formula C22H17FN2 and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanenitrile.

Molecular Properties

Compound Name2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanenitrile
PubChem CID58458910
Molecular FormulaC22H17FN2
Molecular Weight328.39 g/mol
Exact Mass328.14
IUPAC Name2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanenitrile
SMILESN#CC(Cc1ccc(F)cc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H17FN2/c23-20-13-11-17(12-14-20)15-21(16-24)25-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,21H,15H2
InChIKeyTWFZJYOBUZRUNH-UHFFFAOYSA-N
XLogP4.80
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 54.80
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-fluorophenyl)propanenitrile?
The IUPAC name of 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanenitrile (CID 58458910) is 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanenitrile.
What is the SMILES notation for 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanenitrile?
The canonical SMILES for 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanenitrile is N#CC(Cc1ccc(F)cc1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanenitrile?
The InChIKey is TWFZJYOBUZRUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2/c23-20-13-11-17(12-14-20)15-21(16-24)25-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,21H,15H2.
What are the key properties of 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanenitrile?
2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanenitrile has a molecular weight of 328.39 g/mol, XLogP of 4.80, 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-fluorophenyl)propanenitrile is sourced from PubChem (CID 58458910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).