N-[2-(4-aminophenyl)ethyl]-N-[(3-chlorophenyl)methyl]-2,2,2-trifluoroacetamide

C17H16ClF3N2O — CID 19696462

IUPACN-[2-(4-aminophenyl)ethyl]-N-[(3-chlorophenyl)methyl]-2,2,2-trifluoroacetamide
SMILESNc1ccc(CCN(Cc2cccc(Cl)c2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H16ClF3N2O/c18-14-3-1-2-13(10-14)11-23(16(24)17(19,20)21)9-8-12-4-6-15(22)7-5-12/h1-7,10H,8-9,11,22H2
InChIKeyORIYSCJCMYKYMM-UHFFFAOYSA-N
MW356.78 g/mol
LogP4.06
Rot. Bonds5

About N-[2-(4-aminophenyl)ethyl]-N-[(3-chlorophenyl)methyl]-2,2,2-trifluoroacetamide

N-[2-(4-aminophenyl)ethyl]-N-[(3-chlorophenyl)methyl]-2,2,2-trifluoroacetamide (PubChem CID 19696462) has the molecular formula C17H16ClF3N2O and a molecular weight of 356.78 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-N-[(3-chlorophenyl)methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-N-[(3-chlorophenyl)methyl]-2,2,2-trifluoroacetamide
PubChem CID19696462
Molecular FormulaC17H16ClF3N2O
Molecular Weight356.78 g/mol
Exact Mass356.09
IUPAC NameN-[2-(4-aminophenyl)ethyl]-N-[(3-chlorophenyl)methyl]-2,2,2-trifluoroacetamide
SMILESNc1ccc(CCN(Cc2cccc(Cl)c2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H16ClF3N2O/c18-14-3-1-2-13(10-14)11-23(16(24)17(19,20)21)9-8-12-4-6-15(22)7-5-12/h1-7,10H,8-9,11,22H2
InChIKeyORIYSCJCMYKYMM-UHFFFAOYSA-N
XLogP4.06
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.78
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-N-[(3-chlorophenyl)methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-N-[(3-chlorophenyl)methyl]-2,2,2-trifluoroacetamide (CID 19696462) is N-[2-(4-aminophenyl)ethyl]-N-[(3-chlorophenyl)methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-N-[(3-chlorophenyl)methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-N-[(3-chlorophenyl)methyl]-2,2,2-trifluoroacetamide is Nc1ccc(CCN(Cc2cccc(Cl)c2)C(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-N-[(3-chlorophenyl)methyl]-2,2,2-trifluoroacetamide?
The InChIKey is ORIYSCJCMYKYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N2O/c18-14-3-1-2-13(10-14)11-23(16(24)17(19,20)21)9-8-12-4-6-15(22)7-5-12/h1-7,10H,8-9,11,22H2.
What are the key properties of N-[2-(4-aminophenyl)ethyl]-N-[(3-chlorophenyl)methyl]-2,2,2-trifluoroacetamide?
N-[2-(4-aminophenyl)ethyl]-N-[(3-chlorophenyl)methyl]-2,2,2-trifluoroacetamide has a molecular weight of 356.78 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-N-[(3-chlorophenyl)methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 19696462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).