N-(7-methyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]methanimine

C17H14F3N — CID 135073501

IUPACN-(7-methyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]methanimine
SMILESCC1(/N=C/c2ccc(C(F)(F)F)cc2)Cc2ccccc21
InChIInChI=1S/C17H14F3N/c1-16(10-13-4-2-3-5-15(13)16)21-11-12-6-8-14(9-7-12)17(18,19)20/h2-9,11H,10H2,1H3/b21-11+
InChIKeyAPHVUEVTAQBYIC-SRZZPIQSSA-N
MW289.30 g/mol
LogP4.60
Rot. Bonds2

About N-(7-methyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]methanimine

N-(7-methyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]methanimine (PubChem CID 135073501) has the molecular formula C17H14F3N and a molecular weight of 289.30 g/mol. Its IUPAC name is N-(7-methyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]methanimine.

Molecular Properties

Compound NameN-(7-methyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]methanimine
PubChem CID135073501
Molecular FormulaC17H14F3N
Molecular Weight289.30 g/mol
Exact Mass289.11
IUPAC NameN-(7-methyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]methanimine
SMILESCC1(/N=C/c2ccc(C(F)(F)F)cc2)Cc2ccccc21
InChIInChI=1S/C17H14F3N/c1-16(10-13-4-2-3-5-15(13)16)21-11-12-6-8-14(9-7-12)17(18,19)20/h2-9,11H,10H2,1H3/b21-11+
InChIKeyAPHVUEVTAQBYIC-SRZZPIQSSA-N
XLogP4.60
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 54.60
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 N-(7-methyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]methanimine?
The IUPAC name of N-(7-methyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]methanimine (CID 135073501) is N-(7-methyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]methanimine.
What is the SMILES notation for N-(7-methyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]methanimine?
The canonical SMILES for N-(7-methyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]methanimine is CC1(/N=C/c2ccc(C(F)(F)F)cc2)Cc2ccccc21.
What is the InChIKey of N-(7-methyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]methanimine?
The InChIKey is APHVUEVTAQBYIC-SRZZPIQSSA-N. The full InChI is InChI=1S/C17H14F3N/c1-16(10-13-4-2-3-5-15(13)16)21-11-12-6-8-14(9-7-12)17(18,19)20/h2-9,11H,10H2,1H3/b21-11+.
What are the key properties of N-(7-methyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]methanimine?
N-(7-methyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]methanimine has a molecular weight of 289.30 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-methyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]methanimine is sourced from PubChem (CID 135073501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).