3-(2,4-dimethylphenoxy)-N-(2,2,2-trifluoroethoxy)propanamide

C13H16F3NO3 — CID 81341084

IUPAC3-(2,4-dimethylphenoxy)-N-(2,2,2-trifluoroethoxy)propanamide
SMILESCc1ccc(OCCC(=O)NOCC(F)(F)F)c(C)c1
InChIInChI=1S/C13H16F3NO3/c1-9-3-4-11(10(2)7-9)19-6-5-12(18)17-20-8-13(14,15)16/h3-4,7H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyVNXMGWXFGORFNI-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.68
Rot. Bonds6

About 3-(2,4-dimethylphenoxy)-N-(2,2,2-trifluoroethoxy)propanamide

3-(2,4-dimethylphenoxy)-N-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 81341084) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 3-(2,4-dimethylphenoxy)-N-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound Name3-(2,4-dimethylphenoxy)-N-(2,2,2-trifluoroethoxy)propanamide
PubChem CID81341084
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name3-(2,4-dimethylphenoxy)-N-(2,2,2-trifluoroethoxy)propanamide
SMILESCc1ccc(OCCC(=O)NOCC(F)(F)F)c(C)c1
InChIInChI=1S/C13H16F3NO3/c1-9-3-4-11(10(2)7-9)19-6-5-12(18)17-20-8-13(14,15)16/h3-4,7H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyVNXMGWXFGORFNI-UHFFFAOYSA-N
XLogP2.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dimethylphenoxy)-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide
CID 103730620
3-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]propanoic acid
CID 60988844
3-(2,4-dimethylphenoxy)-N-(2-ethyl-2-hydroxybutyl)propanamide
CID 65113922
3-(2,4-dimethylphenoxy)-N-(1-hydroxy-2-methylbutan-2-yl)propanamide
CID 64556599
(2R)-2-[3-(2,4-dimethylphenoxy)propanoylamino]-3-hydroxypropanoic acid
CID 80750754
N-(3-aminobutyl)-3-(2,4-dimethylphenoxy)propanamide;hydrochloride
CID 119497520
N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-(2,4-dimethylphenoxy)propanamide
CID 55726149
3-(2,4-dimethylphenoxy)-N-(2-hydroxy-4-methylpentyl)propanamide
CID 103771125
dimethyl 5-[3-(2,4-dimethylphenoxy)propanoylamino]benzene-1,3-dicarboxylate
CID 30839966
N-[4-(2-amino-2-oxoethoxy)phenyl]-3-(2,4-dimethylphenoxy)propanamide
CID 39860915
3-(2,4-dimethylphenoxy)-N-(1-thiophen-2-ylethyl)propanamide
CID 43059642
N-tert-butyl-2-(2,4-dimethylphenoxy)acetamide
CID 965412

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenoxy)-N-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of 3-(2,4-dimethylphenoxy)-N-(2,2,2-trifluoroethoxy)propanamide (CID 81341084) is 3-(2,4-dimethylphenoxy)-N-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for 3-(2,4-dimethylphenoxy)-N-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for 3-(2,4-dimethylphenoxy)-N-(2,2,2-trifluoroethoxy)propanamide is Cc1ccc(OCCC(=O)NOCC(F)(F)F)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenoxy)-N-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is VNXMGWXFGORFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-9-3-4-11(10(2)7-9)19-6-5-12(18)17-20-8-13(14,15)16/h3-4,7H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 3-(2,4-dimethylphenoxy)-N-(2,2,2-trifluoroethoxy)propanamide?
3-(2,4-dimethylphenoxy)-N-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 291.27 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenoxy)-N-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 81341084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).