N-[2-[3-methyl-4-(2-methylphenyl)phenyl]prop-2-enyl]-1-[2-(2,2,2-trifluoroethyl)phenyl]ethanimine

C27H26F3N — CID 89191298

IUPACN-[2-[3-methyl-4-(2-methylphenyl)phenyl]prop-2-enyl]-1-[2-(2,2,2-trifluoroethyl)phenyl]ethanimine
SMILESC=C(C/N=C(\C)c1ccccc1CC(F)(F)F)c1ccc(-c2ccccc2C)c(C)c1
InChIInChI=1S/C27H26F3N/c1-18-9-5-7-11-24(18)25-14-13-22(15-19(25)2)20(3)17-31-21(4)26-12-8-6-10-23(26)16-27(28,29)30/h5-15H,3,16-17H2,1-2,4H3/b31-21+
InChIKeyOXBWHUCPQBWMQW-NJZRLIGZSA-N
MW421.51 g/mol
LogP7.60
Rot. Bonds6

About N-[2-[3-methyl-4-(2-methylphenyl)phenyl]prop-2-enyl]-1-[2-(2,2,2-trifluoroethyl)phenyl]ethanimine

N-[2-[3-methyl-4-(2-methylphenyl)phenyl]prop-2-enyl]-1-[2-(2,2,2-trifluoroethyl)phenyl]ethanimine (PubChem CID 89191298) has the molecular formula C27H26F3N and a molecular weight of 421.51 g/mol. Its IUPAC name is N-[2-[3-methyl-4-(2-methylphenyl)phenyl]prop-2-enyl]-1-[2-(2,2,2-trifluoroethyl)phenyl]ethanimine.

Molecular Properties

Compound NameN-[2-[3-methyl-4-(2-methylphenyl)phenyl]prop-2-enyl]-1-[2-(2,2,2-trifluoroethyl)phenyl]ethanimine
PubChem CID89191298
Molecular FormulaC27H26F3N
Molecular Weight421.51 g/mol
Exact Mass421.20
IUPAC NameN-[2-[3-methyl-4-(2-methylphenyl)phenyl]prop-2-enyl]-1-[2-(2,2,2-trifluoroethyl)phenyl]ethanimine
SMILESC=C(C/N=C(\C)c1ccccc1CC(F)(F)F)c1ccc(-c2ccccc2C)c(C)c1
InChIInChI=1S/C27H26F3N/c1-18-9-5-7-11-24(18)25-14-13-22(15-19(25)2)20(3)17-31-21(4)26-12-8-6-10-23(26)16-27(28,29)30/h5-15H,3,16-17H2,1-2,4H3/b31-21+
InChIKeyOXBWHUCPQBWMQW-NJZRLIGZSA-N
XLogP7.60
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.51
LogP ≤ 57.60
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-[2-[3-methyl-4-(2-methylphenyl)phenyl]prop-2-enyl]-1-[2-(2,2,2-trifluoroethyl)phenyl]ethanimine?
The IUPAC name of N-[2-[3-methyl-4-(2-methylphenyl)phenyl]prop-2-enyl]-1-[2-(2,2,2-trifluoroethyl)phenyl]ethanimine (CID 89191298) is N-[2-[3-methyl-4-(2-methylphenyl)phenyl]prop-2-enyl]-1-[2-(2,2,2-trifluoroethyl)phenyl]ethanimine.
What is the SMILES notation for N-[2-[3-methyl-4-(2-methylphenyl)phenyl]prop-2-enyl]-1-[2-(2,2,2-trifluoroethyl)phenyl]ethanimine?
The canonical SMILES for N-[2-[3-methyl-4-(2-methylphenyl)phenyl]prop-2-enyl]-1-[2-(2,2,2-trifluoroethyl)phenyl]ethanimine is C=C(C/N=C(\C)c1ccccc1CC(F)(F)F)c1ccc(-c2ccccc2C)c(C)c1.
What is the InChIKey of N-[2-[3-methyl-4-(2-methylphenyl)phenyl]prop-2-enyl]-1-[2-(2,2,2-trifluoroethyl)phenyl]ethanimine?
The InChIKey is OXBWHUCPQBWMQW-NJZRLIGZSA-N. The full InChI is InChI=1S/C27H26F3N/c1-18-9-5-7-11-24(18)25-14-13-22(15-19(25)2)20(3)17-31-21(4)26-12-8-6-10-23(26)16-27(28,29)30/h5-15H,3,16-17H2,1-2,4H3/b31-21+.
What are the key properties of N-[2-[3-methyl-4-(2-methylphenyl)phenyl]prop-2-enyl]-1-[2-(2,2,2-trifluoroethyl)phenyl]ethanimine?
N-[2-[3-methyl-4-(2-methylphenyl)phenyl]prop-2-enyl]-1-[2-(2,2,2-trifluoroethyl)phenyl]ethanimine has a molecular weight of 421.51 g/mol, XLogP of 7.60, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-methyl-4-(2-methylphenyl)phenyl]prop-2-enyl]-1-[2-(2,2,2-trifluoroethyl)phenyl]ethanimine is sourced from PubChem (CID 89191298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).