N-(2-amino-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide

C13H17F3N2O2 — CID 103205646

IUPACN-(2-amino-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCc1cc(N)c(NC(=O)CCOCC(F)(F)F)cc1C
InChIInChI=1S/C13H17F3N2O2/c1-8-5-10(17)11(6-9(8)2)18-12(19)3-4-20-7-13(14,15)16/h5-6H,3-4,7,17H2,1-2H3,(H,18,19)
InChIKeyAJAGMMFUXUXTTH-UHFFFAOYSA-N
MW290.29 g/mol
LogP2.79
Rot. Bonds5

About N-(2-amino-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide

N-(2-amino-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 103205646) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is N-(2-amino-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(2-amino-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID103205646
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC NameN-(2-amino-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCc1cc(N)c(NC(=O)CCOCC(F)(F)F)cc1C
InChIInChI=1S/C13H17F3N2O2/c1-8-5-10(17)11(6-9(8)2)18-12(19)3-4-20-7-13(14,15)16/h5-6H,3-4,7,17H2,1-2H3,(H,18,19)
InChIKeyAJAGMMFUXUXTTH-UHFFFAOYSA-N
XLogP2.79
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(6-amino-2,3-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103205571
N-(2-amino-4,5-dimethylphenyl)-3-phenoxypropanamide
CID 62098253
N-(3-hydroxy-2-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208640
N-(3-bromo-2-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 113230236
N-(2-amino-4,5-dimethylphenyl)propanamide
CID 28691521
N-(2-amino-4,5-dimethylphenyl)-3,3-dimethylbutanamide
CID 28691585
N-(2-carbamothioyl-4-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208479
N-[2-(methylaminomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 103805508
N-(2-bromo-4-carbamothioylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 107789933
N-(2-amino-4-fluorophenyl)-3-[2-(2-methoxyethoxy)ethoxy]propanamide
CID 104560276
N-(2-amino-4,5-dimethylphenyl)-3-methylbutanamide
CID 28691546
N-(4-amino-2,5-dimethylphenyl)-4,4-dimethylpentanamide
CID 114212732

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-(2-amino-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide (CID 103205646) is N-(2-amino-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-(2-amino-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-(2-amino-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide is Cc1cc(N)c(NC(=O)CCOCC(F)(F)F)cc1C.
What is the InChIKey of N-(2-amino-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is AJAGMMFUXUXTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-8-5-10(17)11(6-9(8)2)18-12(19)3-4-20-7-13(14,15)16/h5-6H,3-4,7,17H2,1-2H3,(H,18,19).
What are the key properties of N-(2-amino-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide?
N-(2-amino-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 290.29 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 103205646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).