1-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-(4-fluorophenyl)methanimine

C16H16FN — CID 90808863

IUPAC1-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-(4-fluorophenyl)methanimine
SMILESCC1=CCC(C)=C(/C=N/c2ccc(F)cc2)C=C1
InChIInChI=1S/C16H16FN/c1-12-3-5-13(2)14(6-4-12)11-18-16-9-7-15(17)8-10-16/h3-4,6-11H,5H2,1-2H3/b18-11+
InChIKeyWXWYSIMEERBYSR-WOJGMQOQSA-N
MW241.31 g/mol
LogP4.75
Rot. Bonds2

About 1-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-(4-fluorophenyl)methanimine

1-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-(4-fluorophenyl)methanimine (PubChem CID 90808863) has the molecular formula C16H16FN and a molecular weight of 241.31 g/mol. Its IUPAC name is 1-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-(4-fluorophenyl)methanimine.

Molecular Properties

Compound Name1-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-(4-fluorophenyl)methanimine
PubChem CID90808863
Molecular FormulaC16H16FN
Molecular Weight241.31 g/mol
Exact Mass241.13
IUPAC Name1-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-(4-fluorophenyl)methanimine
SMILESCC1=CCC(C)=C(/C=N/c2ccc(F)cc2)C=C1
InChIInChI=1S/C16H16FN/c1-12-3-5-13(2)14(6-4-12)11-18-16-9-7-15(17)8-10-16/h3-4,6-11H,5H2,1-2H3/b18-11+
InChIKeyWXWYSIMEERBYSR-WOJGMQOQSA-N
XLogP4.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-(4-fluorophenyl)methanimine?
The IUPAC name of 1-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-(4-fluorophenyl)methanimine (CID 90808863) is 1-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-(4-fluorophenyl)methanimine.
What is the SMILES notation for 1-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-(4-fluorophenyl)methanimine?
The canonical SMILES for 1-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-(4-fluorophenyl)methanimine is CC1=CCC(C)=C(/C=N/c2ccc(F)cc2)C=C1.
What is the InChIKey of 1-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-(4-fluorophenyl)methanimine?
The InChIKey is WXWYSIMEERBYSR-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H16FN/c1-12-3-5-13(2)14(6-4-12)11-18-16-9-7-15(17)8-10-16/h3-4,6-11H,5H2,1-2H3/b18-11+.
What are the key properties of 1-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-(4-fluorophenyl)methanimine?
1-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-(4-fluorophenyl)methanimine has a molecular weight of 241.31 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-(4-fluorophenyl)methanimine is sourced from PubChem (CID 90808863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).