2-[2-(aminomethyl)-N-ethyl-4-(trifluoromethyl)anilino]-N-methylacetamide

C13H18F3N3O — CID 43572623

IUPAC2-[2-(aminomethyl)-N-ethyl-4-(trifluoromethyl)anilino]-N-methylacetamide
SMILESCCN(CC(=O)NC)c1ccc(C(F)(F)F)cc1CN
InChIInChI=1S/C13H18F3N3O/c1-3-19(8-12(20)18-2)11-5-4-10(13(14,15)16)6-9(11)7-17/h4-6H,3,7-8,17H2,1-2H3,(H,18,20)
InChIKeyVPKADEYBEWZIPL-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.74
Rot. Bonds5

About 2-[2-(aminomethyl)-N-ethyl-4-(trifluoromethyl)anilino]-N-methylacetamide

2-[2-(aminomethyl)-N-ethyl-4-(trifluoromethyl)anilino]-N-methylacetamide (PubChem CID 43572623) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-N-ethyl-4-(trifluoromethyl)anilino]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-(aminomethyl)-N-ethyl-4-(trifluoromethyl)anilino]-N-methylacetamide
PubChem CID43572623
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name2-[2-(aminomethyl)-N-ethyl-4-(trifluoromethyl)anilino]-N-methylacetamide
SMILESCCN(CC(=O)NC)c1ccc(C(F)(F)F)cc1CN
InChIInChI=1S/C13H18F3N3O/c1-3-19(8-12(20)18-2)11-5-4-10(13(14,15)16)6-9(11)7-17/h4-6H,3,7-8,17H2,1-2H3,(H,18,20)
InChIKeyVPKADEYBEWZIPL-UHFFFAOYSA-N
XLogP1.74
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-N-ethyl-4-(trifluoromethyl)anilino]-N-methylacetamide?
The IUPAC name of 2-[2-(aminomethyl)-N-ethyl-4-(trifluoromethyl)anilino]-N-methylacetamide (CID 43572623) is 2-[2-(aminomethyl)-N-ethyl-4-(trifluoromethyl)anilino]-N-methylacetamide.
What is the SMILES notation for 2-[2-(aminomethyl)-N-ethyl-4-(trifluoromethyl)anilino]-N-methylacetamide?
The canonical SMILES for 2-[2-(aminomethyl)-N-ethyl-4-(trifluoromethyl)anilino]-N-methylacetamide is CCN(CC(=O)NC)c1ccc(C(F)(F)F)cc1CN.
What is the InChIKey of 2-[2-(aminomethyl)-N-ethyl-4-(trifluoromethyl)anilino]-N-methylacetamide?
The InChIKey is VPKADEYBEWZIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-3-19(8-12(20)18-2)11-5-4-10(13(14,15)16)6-9(11)7-17/h4-6H,3,7-8,17H2,1-2H3,(H,18,20).
What are the key properties of 2-[2-(aminomethyl)-N-ethyl-4-(trifluoromethyl)anilino]-N-methylacetamide?
2-[2-(aminomethyl)-N-ethyl-4-(trifluoromethyl)anilino]-N-methylacetamide has a molecular weight of 289.30 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-N-ethyl-4-(trifluoromethyl)anilino]-N-methylacetamide is sourced from PubChem (CID 43572623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).