4-[2-(benzhydrylideneamino)-2-cyanoethyl]-3-fluorobenzonitrile

C23H16FN3 — CID 86648145

IUPAC4-[2-(benzhydrylideneamino)-2-cyanoethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CC(C#N)N=C(c2ccccc2)c2ccccc2)c(F)c1
InChIInChI=1S/C23H16FN3/c24-22-13-17(15-25)11-12-20(22)14-21(16-26)27-23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-13,21H,14H2
InChIKeyRCFRNUITFRXTCO-UHFFFAOYSA-N
MW353.40 g/mol
LogP4.67
Rot. Bonds5

About 4-[2-(benzhydrylideneamino)-2-cyanoethyl]-3-fluorobenzonitrile

4-[2-(benzhydrylideneamino)-2-cyanoethyl]-3-fluorobenzonitrile (PubChem CID 86648145) has the molecular formula C23H16FN3 and a molecular weight of 353.40 g/mol. Its IUPAC name is 4-[2-(benzhydrylideneamino)-2-cyanoethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(benzhydrylideneamino)-2-cyanoethyl]-3-fluorobenzonitrile
PubChem CID86648145
Molecular FormulaC23H16FN3
Molecular Weight353.40 g/mol
Exact Mass353.13
IUPAC Name4-[2-(benzhydrylideneamino)-2-cyanoethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CC(C#N)N=C(c2ccccc2)c2ccccc2)c(F)c1
InChIInChI=1S/C23H16FN3/c24-22-13-17(15-25)11-12-20(22)14-21(16-26)27-23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-13,21H,14H2
InChIKeyRCFRNUITFRXTCO-UHFFFAOYSA-N
XLogP4.67
TPSA59.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-4-(4-fluorophenyl)-1-(4H-imidazol-4-yl)but-1-enyl]benzonitrile
CID 172464045
N-benzhydryl-1-(4-fluorophenyl)methanimine
CID 10935135
N-[(4-fluorophenyl)methyl]-1,1-diphenylmethanimine
CID 159448586
(E)-4-((benzhydrylimino)methyl)benzonitrile
CID 5461665
3-Cyano-4-(2-fluorophenyl)-1,1-diphenyl-2-aza-1,3-butadiene
CID 10871095
N-[1-(4-fluorophenyl)-3-methylbut-3-enyl]-1,1-diphenylmethanimine
CID 11858934
1,1-diphenyl-N-[(1R)-1-[4-(trifluoromethyl)phenyl]but-3-enyl]methanimine
CID 102030759
N-[(1R)-1-(3,5-difluorophenyl)but-3-enyl]-1,1-diphenylmethanimine
CID 102030760
N-[1-(2-fluorophenyl)-2-phenylethyl]-1,1-diphenylmethanimine
CID 102172374
(E)-N-(3-(4-fluorophenyl)-1-phenylallyl)-1,1-diphenylmethanimine
CID 124222363
(E)-N-(1-(4-fluorophenyl)-3-phenylallyl)-1,1-diphenylmethanimine
CID 124222364
3-Cyano-4-(4-fluorophenyl)-1,1-diphenyl-2-aza-1,3-butadiene
CID 139060564

Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzhydrylideneamino)-2-cyanoethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[2-(benzhydrylideneamino)-2-cyanoethyl]-3-fluorobenzonitrile (CID 86648145) is 4-[2-(benzhydrylideneamino)-2-cyanoethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(benzhydrylideneamino)-2-cyanoethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[2-(benzhydrylideneamino)-2-cyanoethyl]-3-fluorobenzonitrile is N#Cc1ccc(CC(C#N)N=C(c2ccccc2)c2ccccc2)c(F)c1.
What is the InChIKey of 4-[2-(benzhydrylideneamino)-2-cyanoethyl]-3-fluorobenzonitrile?
The InChIKey is RCFRNUITFRXTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3/c24-22-13-17(15-25)11-12-20(22)14-21(16-26)27-23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-13,21H,14H2.
What are the key properties of 4-[2-(benzhydrylideneamino)-2-cyanoethyl]-3-fluorobenzonitrile?
4-[2-(benzhydrylideneamino)-2-cyanoethyl]-3-fluorobenzonitrile has a molecular weight of 353.40 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzhydrylideneamino)-2-cyanoethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 86648145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).