N-benzyl-1-(4-fluorophenyl)-4-isocyanobutan-1-imine

C18H17FN2 — CID 135072245

IUPACN-benzyl-1-(4-fluorophenyl)-4-isocyanobutan-1-imine
SMILES[C-]#[N+]CCC/C(=N\Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C18H17FN2/c1-20-13-5-8-18(16-9-11-17(19)12-10-16)21-14-15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13-14H2/b21-18+
InChIKeyJGXCLGNCUAWELW-DYTRJAOYSA-N
MW280.35 g/mol
LogP4.51
Rot. Bonds6

About N-benzyl-1-(4-fluorophenyl)-4-isocyanobutan-1-imine

N-benzyl-1-(4-fluorophenyl)-4-isocyanobutan-1-imine (PubChem CID 135072245) has the molecular formula C18H17FN2 and a molecular weight of 280.35 g/mol. Its IUPAC name is N-benzyl-1-(4-fluorophenyl)-4-isocyanobutan-1-imine.

Molecular Properties

Compound NameN-benzyl-1-(4-fluorophenyl)-4-isocyanobutan-1-imine
PubChem CID135072245
Molecular FormulaC18H17FN2
Molecular Weight280.35 g/mol
Exact Mass280.14
IUPAC NameN-benzyl-1-(4-fluorophenyl)-4-isocyanobutan-1-imine
SMILES[C-]#[N+]CCC/C(=N\Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C18H17FN2/c1-20-13-5-8-18(16-9-11-17(19)12-10-16)21-14-15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13-14H2/b21-18+
InChIKeyJGXCLGNCUAWELW-DYTRJAOYSA-N
XLogP4.51
TPSA16.72 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 12009050
3-(2-Fluorophenyl)-2-methyl-5-phenyl-3,4-dihydropyrazole
CID 72164304
3-(3-Fluorophenyl)-2-methyl-5-phenyl-3,4-dihydropyrazole
CID 72164305
3-(4-Fluorophenyl)-2-methyl-5-phenyl-3,4-dihydropyrazole
CID 72164306
6,7-Diphenyldibenzo(E,G)(1,4)diazocine
CID 258179
1,2-Ethanediamine, N,N'-bis(1-phenylethylidene)-, (E,E)-
CID 11414406
2,3-Diphenyl-2H-azirine
CID 140090
2,5-diphenyl-3,4-dihydro-2H-pyrrole
CID 279812
N-(2-fluorobenzylidene)(phenyl)methanamine
CID 44221747
1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]methanimine
CID 16752924
2-Fluoro-N-((2-fluorophenyl)methylene)benzenemethanamine
CID 67464029
Benzylamine, N-(diphenylmethylene)-
CID 290996

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(4-fluorophenyl)-4-isocyanobutan-1-imine?
The IUPAC name of N-benzyl-1-(4-fluorophenyl)-4-isocyanobutan-1-imine (CID 135072245) is N-benzyl-1-(4-fluorophenyl)-4-isocyanobutan-1-imine.
What is the SMILES notation for N-benzyl-1-(4-fluorophenyl)-4-isocyanobutan-1-imine?
The canonical SMILES for N-benzyl-1-(4-fluorophenyl)-4-isocyanobutan-1-imine is [C-]#[N+]CCC/C(=N\Cc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of N-benzyl-1-(4-fluorophenyl)-4-isocyanobutan-1-imine?
The InChIKey is JGXCLGNCUAWELW-DYTRJAOYSA-N. The full InChI is InChI=1S/C18H17FN2/c1-20-13-5-8-18(16-9-11-17(19)12-10-16)21-14-15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13-14H2/b21-18+.
What are the key properties of N-benzyl-1-(4-fluorophenyl)-4-isocyanobutan-1-imine?
N-benzyl-1-(4-fluorophenyl)-4-isocyanobutan-1-imine has a molecular weight of 280.35 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(4-fluorophenyl)-4-isocyanobutan-1-imine is sourced from PubChem (CID 135072245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).