N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-propoxyacetamide

C12H13BrF3NO3 — CID 103275037

IUPACN-[4-bromo-2-(trifluoromethoxy)phenyl]-2-propoxyacetamide
SMILESCCCOCC(=O)Nc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C12H13BrF3NO3/c1-2-5-19-7-11(18)17-9-4-3-8(13)6-10(9)20-12(14,15)16/h3-4,6H,2,5,7H2,1H3,(H,17,18)
InChIKeyPQMZAGUTPXYBJZ-UHFFFAOYSA-N
MW356.14 g/mol
LogP3.71
Rot. Bonds6

About N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-propoxyacetamide

N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-propoxyacetamide (PubChem CID 103275037) has the molecular formula C12H13BrF3NO3 and a molecular weight of 356.14 g/mol. Its IUPAC name is N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-propoxyacetamide.

Molecular Properties

Compound NameN-[4-bromo-2-(trifluoromethoxy)phenyl]-2-propoxyacetamide
PubChem CID103275037
Molecular FormulaC12H13BrF3NO3
Molecular Weight356.14 g/mol
Exact Mass355.00
IUPAC NameN-[4-bromo-2-(trifluoromethoxy)phenyl]-2-propoxyacetamide
SMILESCCCOCC(=O)Nc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C12H13BrF3NO3/c1-2-5-19-7-11(18)17-9-4-3-8(13)6-10(9)20-12(14,15)16/h3-4,6H,2,5,7H2,1H3,(H,17,18)
InChIKeyPQMZAGUTPXYBJZ-UHFFFAOYSA-N
XLogP3.71
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.14
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 103193670
2-amino-N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-ethylbutanamide
CID 103193350
3-amino-N-[4-bromo-2-(trifluoromethoxy)phenyl]hexanamide
CID 103193341
2-bromo-N-[4-bromo-2-(trifluoromethoxy)phenyl]butanamide
CID 103193041
N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(prop-2-ynylamino)acetamide
CID 103193297
2-[4-bromo-2-(trifluoromethoxy)anilino]-N-propylacetamide
CID 103193135
2-[4-bromo-2-(trifluoromethoxy)anilino]-N-propan-2-ylacetamide
CID 103193211
3-[4-bromo-2-(trifluoromethoxy)anilino]-N-methylpropanamide
CID 103193272
methyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoyl]benzoate
CID 99793528
2-(2-aminoethoxy)-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 79463675
1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(2-methoxyethyl)thiourea
CID 103193046
3-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 103193516

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-propoxyacetamide?
The IUPAC name of N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-propoxyacetamide (CID 103275037) is N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-propoxyacetamide.
What is the SMILES notation for N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-propoxyacetamide?
The canonical SMILES for N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-propoxyacetamide is CCCOCC(=O)Nc1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-propoxyacetamide?
The InChIKey is PQMZAGUTPXYBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO3/c1-2-5-19-7-11(18)17-9-4-3-8(13)6-10(9)20-12(14,15)16/h3-4,6H,2,5,7H2,1H3,(H,17,18).
What are the key properties of N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-propoxyacetamide?
N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-propoxyacetamide has a molecular weight of 356.14 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-propoxyacetamide is sourced from PubChem (CID 103275037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).