2-(benzhydrylideneamino)-3-(2-fluorophenyl)prop-2-enenitrile

C22H15FN2 — CID 5008130

IUPAC2-(benzhydrylideneamino)-3-(2-fluorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1F)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H15FN2/c23-21-14-8-7-13-19(21)15-20(16-24)25-22(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-15H
InChIKeyXZOCFELBNFYXPY-UHFFFAOYSA-N
MW326.37 g/mol
LogP5.23
Rot. Bonds4

About 2-(benzhydrylideneamino)-3-(2-fluorophenyl)prop-2-enenitrile

2-(benzhydrylideneamino)-3-(2-fluorophenyl)prop-2-enenitrile (PubChem CID 5008130) has the molecular formula C22H15FN2 and a molecular weight of 326.37 g/mol. Its IUPAC name is 2-(benzhydrylideneamino)-3-(2-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(benzhydrylideneamino)-3-(2-fluorophenyl)prop-2-enenitrile
PubChem CID5008130
Molecular FormulaC22H15FN2
Molecular Weight326.37 g/mol
Exact Mass326.12
IUPAC Name2-(benzhydrylideneamino)-3-(2-fluorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1F)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H15FN2/c23-21-14-8-7-13-19(21)15-20(16-24)25-22(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-15H
InChIKeyXZOCFELBNFYXPY-UHFFFAOYSA-N
XLogP5.23
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.37
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-Bis(4-fluorophenyl)-5,6-dihydropyrazine
CID 12342949
2-[1-(Benzhydrylideneamino)-2,2,2-trifluoroethylidene]propanedinitrile
CID 1534267
3-(4-Fluorophenyl)-2-phenyl-6,7-dihydro-5h-1,4-diazepine
CID 44563838
3-Cyano-4-(2-fluorophenyl)-1,1-diphenyl-2-aza-1,3-butadiene
CID 10871095
3-Cyano-4-(4-fluorophenyl)-1,1-diphenyl-2-aza-1,3-butadiene
CID 139060564
1,1-bis(4-fluorophenyl)-N-[(Z)-2-(4-methylphenyl)ethenyl]methanimine
CID 139186375
3-(2,3,4,5,6-Pentafluorophenyl)-2-phenyl-1,4-diazaspiro[4.5]deca-1,3-diene
CID 178324151
1,1-Diphenyl-3-methyl-2-azabutadiene
CID 15647870
5-(4-fluorophenyl)-3,7-diphenyl-4H-1,2-diazepine
CID 2810038
3,7-bis(4-fluorophenyl)-5-phenyl-4H-diazepine
CID 2818452
(E)-N-[(E)-(3-fluorophenyl)methylideneamino]-1,1-diphenylmethanimine
CID 6902465
(E)-N-[(E)-(4-fluorophenyl)methylideneamino]-1,1-diphenylmethanimine
CID 9679502

Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylideneamino)-3-(2-fluorophenyl)prop-2-enenitrile?
The IUPAC name of 2-(benzhydrylideneamino)-3-(2-fluorophenyl)prop-2-enenitrile (CID 5008130) is 2-(benzhydrylideneamino)-3-(2-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(benzhydrylideneamino)-3-(2-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for 2-(benzhydrylideneamino)-3-(2-fluorophenyl)prop-2-enenitrile is N#CC(=Cc1ccccc1F)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(benzhydrylideneamino)-3-(2-fluorophenyl)prop-2-enenitrile?
The InChIKey is XZOCFELBNFYXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN2/c23-21-14-8-7-13-19(21)15-20(16-24)25-22(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-15H.
What are the key properties of 2-(benzhydrylideneamino)-3-(2-fluorophenyl)prop-2-enenitrile?
2-(benzhydrylideneamino)-3-(2-fluorophenyl)prop-2-enenitrile has a molecular weight of 326.37 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylideneamino)-3-(2-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 5008130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).