N-[2-(4-aminophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide

C11H13F3N2O — CID 19353761

IUPACN-[2-(4-aminophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(CCc1ccc(N)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C11H13F3N2O/c1-16(10(17)11(12,13)14)7-6-8-2-4-9(15)5-3-8/h2-5H,6-7,15H2,1H3
InChIKeyQNGGSVSDLSQQCZ-UHFFFAOYSA-N
MW246.23 g/mol
LogP1.83
Rot. Bonds3

About N-[2-(4-aminophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide

N-[2-(4-aminophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 19353761) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide
PubChem CID19353761
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC NameN-[2-(4-aminophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(CCc1ccc(N)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C11H13F3N2O/c1-16(10(17)11(12,13)14)7-6-8-2-4-9(15)5-3-8/h2-5H,6-7,15H2,1H3
InChIKeyQNGGSVSDLSQQCZ-UHFFFAOYSA-N
XLogP1.83
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 51.83
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]-2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide (CID 19353761) is N-[2-(4-aminophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide is CN(CCc1ccc(N)cc1)C(=O)C(F)(F)F.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is QNGGSVSDLSQQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O/c1-16(10(17)11(12,13)14)7-6-8-2-4-9(15)5-3-8/h2-5H,6-7,15H2,1H3.
What are the key properties of N-[2-(4-aminophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide?
N-[2-(4-aminophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 246.23 g/mol, XLogP of 1.83, 3 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]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 19353761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).