N-[4-(aminomethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide;4-chloro-3,5-dimethyloxane

C24H28ClF3N2O2 — CID 171932298

About N-[4-(aminomethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide;4-chloro-3,5-dimethyloxane

N-[4-(aminomethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide;4-chloro-3,5-dimethyloxane (PubChem CID 171932298) has the molecular formula C24H28ClF3N2O2 and a molecular weight of 468.95 g/mol. Its IUPAC name is N-[4-(aminomethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide;4-chloro-3,5-dimethyloxane.

Molecular Properties

• Compound Name: N-[4-(aminomethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide;4-chloro-3,5-dimethyloxane
• PubChem CID: 171932298
• Molecular Formula: C24H28ClF3N2O2
• Molecular Weight: 468.95 g/mol
• Exact Mass: 468.18
• IUPAC Name: N-[4-(aminomethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide;4-chloro-3,5-dimethyloxane
• SMILES: CC1COCC(C)C1Cl.NCc1ccc(NC(=O)C=Cc2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C17H15F3N2O.C7H13ClO/c18-17(19,20)14-3-1-2-12(10-14)6-9-16(23)22-15-7-4-13(11-21)5-8-15;1-5-3-9-4-6(2)7(5)8/h1-10H,11,21H2,(H,22,23);5-7H,3-4H2,1-2H3
• InChIKey: BRYNJQAAUXBJPG-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 64.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.95
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide;4-chloro-3,5-dimethyloxane?

The IUPAC name of N-[4-(aminomethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide;4-chloro-3,5-dimethyloxane (CID 171932298) is N-[4-(aminomethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide;4-chloro-3,5-dimethyloxane.

What is the SMILES notation for N-[4-(aminomethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide;4-chloro-3,5-dimethyloxane?

The canonical SMILES for N-[4-(aminomethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide;4-chloro-3,5-dimethyloxane is CC1COCC(C)C1Cl.NCc1ccc(NC(=O)C=Cc2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of N-[4-(aminomethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide;4-chloro-3,5-dimethyloxane?

The InChIKey is BRYNJQAAUXBJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O.C7H13ClO/c18-17(19,20)14-3-1-2-12(10-14)6-9-16(23)22-15-7-4-13(11-21)5-8-15;1-5-3-9-4-6(2)7(5)8/h1-10H,11,21H2,(H,22,23);5-7H,3-4H2,1-2H3.

What are the key properties of N-[4-(aminomethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide;4-chloro-3,5-dimethyloxane?

N-[4-(aminomethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide;4-chloro-3,5-dimethyloxane has a molecular weight of 468.95 g/mol, XLogP of 5.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(aminomethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide;4-chloro-3,5-dimethyloxane is sourced from PubChem (CID 171932298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).