N-(2-ethylphenyl)-3-phenylprop-2-en-1-imine;trifluoromethanesulfonic acid

C18H18F3NO3S — CID 174397155

IUPACN-(2-ethylphenyl)-3-phenylprop-2-en-1-imine;trifluoromethanesulfonic acid
SMILESCCc1ccccc1/N=C/C=Cc1ccccc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C17H17N.CHF3O3S/c1-2-16-12-6-7-13-17(16)18-14-8-11-15-9-4-3-5-10-15;2-1(3,4)8(5,6)7/h3-14H,2H2,1H3;(H,5,6,7)/b11-8?,18-14+;
InChIKeyXYOOASMQIKYIEL-YCXOHMOVSA-N
MW385.41 g/mol
LogP5.06
Rot. Bonds4

About N-(2-ethylphenyl)-3-phenylprop-2-en-1-imine;trifluoromethanesulfonic acid

N-(2-ethylphenyl)-3-phenylprop-2-en-1-imine;trifluoromethanesulfonic acid (PubChem CID 174397155) has the molecular formula C18H18F3NO3S and a molecular weight of 385.41 g/mol. Its IUPAC name is N-(2-ethylphenyl)-3-phenylprop-2-en-1-imine;trifluoromethanesulfonic acid.

Molecular Properties

Compound NameN-(2-ethylphenyl)-3-phenylprop-2-en-1-imine;trifluoromethanesulfonic acid
PubChem CID174397155
Molecular FormulaC18H18F3NO3S
Molecular Weight385.41 g/mol
Exact Mass385.10
IUPAC NameN-(2-ethylphenyl)-3-phenylprop-2-en-1-imine;trifluoromethanesulfonic acid
SMILESCCc1ccccc1/N=C/C=Cc1ccccc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C17H17N.CHF3O3S/c1-2-16-12-6-7-13-17(16)18-14-8-11-15-9-4-3-5-10-15;2-1(3,4)8(5,6)7/h3-14H,2H2,1H3;(H,5,6,7)/b11-8?,18-14+;
InChIKeyXYOOASMQIKYIEL-YCXOHMOVSA-N
XLogP5.06
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.41
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze N-(2-ethylphenyl)-3-phenylprop-2-en-1-imine;trifluoromethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-3-phenylprop-2-en-1-imine;trifluoromethanesulfonic acid?
The IUPAC name of N-(2-ethylphenyl)-3-phenylprop-2-en-1-imine;trifluoromethanesulfonic acid (CID 174397155) is N-(2-ethylphenyl)-3-phenylprop-2-en-1-imine;trifluoromethanesulfonic acid.
What is the SMILES notation for N-(2-ethylphenyl)-3-phenylprop-2-en-1-imine;trifluoromethanesulfonic acid?
The canonical SMILES for N-(2-ethylphenyl)-3-phenylprop-2-en-1-imine;trifluoromethanesulfonic acid is CCc1ccccc1/N=C/C=Cc1ccccc1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of N-(2-ethylphenyl)-3-phenylprop-2-en-1-imine;trifluoromethanesulfonic acid?
The InChIKey is XYOOASMQIKYIEL-YCXOHMOVSA-N. The full InChI is InChI=1S/C17H17N.CHF3O3S/c1-2-16-12-6-7-13-17(16)18-14-8-11-15-9-4-3-5-10-15;2-1(3,4)8(5,6)7/h3-14H,2H2,1H3;(H,5,6,7)/b11-8?,18-14+;.
What are the key properties of N-(2-ethylphenyl)-3-phenylprop-2-en-1-imine;trifluoromethanesulfonic acid?
N-(2-ethylphenyl)-3-phenylprop-2-en-1-imine;trifluoromethanesulfonic acid has a molecular weight of 385.41 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-3-phenylprop-2-en-1-imine;trifluoromethanesulfonic acid is sourced from PubChem (CID 174397155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).