4-[2-amino-4-(trifluoromethyl)phenoxy]-N-methylbutanamide

C12H15F3N2O2 — CID 82007494

IUPAC4-[2-amino-4-(trifluoromethyl)phenoxy]-N-methylbutanamide
SMILESCNC(=O)CCCOc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C12H15F3N2O2/c1-17-11(18)3-2-6-19-10-5-4-8(7-9(10)16)12(13,14)15/h4-5,7H,2-3,6,16H2,1H3,(H,17,18)
InChIKeyROYNYJXUXQFWKJ-UHFFFAOYSA-N
MW276.26 g/mol
LogP2.19
Rot. Bonds5

About 4-[2-amino-4-(trifluoromethyl)phenoxy]-N-methylbutanamide

4-[2-amino-4-(trifluoromethyl)phenoxy]-N-methylbutanamide (PubChem CID 82007494) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 4-[2-amino-4-(trifluoromethyl)phenoxy]-N-methylbutanamide.

Molecular Properties

Compound Name4-[2-amino-4-(trifluoromethyl)phenoxy]-N-methylbutanamide
PubChem CID82007494
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name4-[2-amino-4-(trifluoromethyl)phenoxy]-N-methylbutanamide
SMILESCNC(=O)CCCOc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C12H15F3N2O2/c1-17-11(18)3-2-6-19-10-5-4-8(7-9(10)16)12(13,14)15/h4-5,7H,2-3,6,16H2,1H3,(H,17,18)
InChIKeyROYNYJXUXQFWKJ-UHFFFAOYSA-N
XLogP2.19
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.19
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

methyl 3-[2-amino-4-(trifluoromethyl)phenoxy]propanoate
CID 82007655
3-[4-amino-2-(trifluoromethyl)phenoxy]-N-methylpropanamide
CID 62324537
2-[2-(2-methylpropoxy)ethoxy]-5-(trifluoromethyl)aniline
CID 106446774
4-(4-amino-3-methylphenoxy)-N-methylbutanamide
CID 63892855
2-[2-(3-methylbutoxy)ethoxy]-5-(trifluoromethyl)aniline
CID 82008322
2-[2-amino-4-(trifluoromethyl)phenyl]sulfinyl-N-methylacetamide
CID 81175290
4-(4-fluoro-2-sulfamoylphenoxy)-N-methylbutanamide
CID 82915136
4-[2-(2-aminoethyl)-4-fluorophenoxy]-N-methylbutanamide
CID 107700545
4-(2-acetyl-4-methylphenoxy)-N-methylbutanamide
CID 63891424
4-(4-acetyl-2-methylphenoxy)-N-methylbutanamide
CID 113386950
3-chloro-4-[4-(methylamino)-4-oxobutoxy]benzenesulfonyl chloride
CID 82916549
methyl 2-(4-methoxy-4-oxobutoxy)-4-(trifluoromethyl)benzoate
CID 59845787

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-(trifluoromethyl)phenoxy]-N-methylbutanamide?
The IUPAC name of 4-[2-amino-4-(trifluoromethyl)phenoxy]-N-methylbutanamide (CID 82007494) is 4-[2-amino-4-(trifluoromethyl)phenoxy]-N-methylbutanamide.
What is the SMILES notation for 4-[2-amino-4-(trifluoromethyl)phenoxy]-N-methylbutanamide?
The canonical SMILES for 4-[2-amino-4-(trifluoromethyl)phenoxy]-N-methylbutanamide is CNC(=O)CCCOc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 4-[2-amino-4-(trifluoromethyl)phenoxy]-N-methylbutanamide?
The InChIKey is ROYNYJXUXQFWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-17-11(18)3-2-6-19-10-5-4-8(7-9(10)16)12(13,14)15/h4-5,7H,2-3,6,16H2,1H3,(H,17,18).
What are the key properties of 4-[2-amino-4-(trifluoromethyl)phenoxy]-N-methylbutanamide?
4-[2-amino-4-(trifluoromethyl)phenoxy]-N-methylbutanamide has a molecular weight of 276.26 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-(trifluoromethyl)phenoxy]-N-methylbutanamide is sourced from PubChem (CID 82007494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).