2-[2-bromo-4-(trifluoromethoxy)phenoxy]-N-propan-2-ylacetamide

C12H13BrF3NO3 — CID 165412358

IUPAC2-[2-bromo-4-(trifluoromethoxy)phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1ccc(OC(F)(F)F)cc1Br
InChIInChI=1S/C12H13BrF3NO3/c1-7(2)17-11(18)6-19-10-4-3-8(5-9(10)13)20-12(14,15)16/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyVKCLQIHBGXJQLU-UHFFFAOYSA-N
MW356.14 g/mol
LogP3.25
Rot. Bonds5

About 2-[2-bromo-4-(trifluoromethoxy)phenoxy]-N-propan-2-ylacetamide

2-[2-bromo-4-(trifluoromethoxy)phenoxy]-N-propan-2-ylacetamide (PubChem CID 165412358) has the molecular formula C12H13BrF3NO3 and a molecular weight of 356.14 g/mol. Its IUPAC name is 2-[2-bromo-4-(trifluoromethoxy)phenoxy]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2-bromo-4-(trifluoromethoxy)phenoxy]-N-propan-2-ylacetamide
PubChem CID165412358
Molecular FormulaC12H13BrF3NO3
Molecular Weight356.14 g/mol
Exact Mass355.00
IUPAC Name2-[2-bromo-4-(trifluoromethoxy)phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1ccc(OC(F)(F)F)cc1Br
InChIInChI=1S/C12H13BrF3NO3/c1-7(2)17-11(18)6-19-10-4-3-8(5-9(10)13)20-12(14,15)16/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyVKCLQIHBGXJQLU-UHFFFAOYSA-N
XLogP3.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.14
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-4-chlorophenoxy)-N-propan-2-ylacetamide
CID 965257
2-(2-bromo-4-propan-2-ylphenoxy)-N-propan-2-ylacetamide
CID 19202796
2-[2-methoxy-4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-N-propan-2-ylacetamide
CID 55777968
2-[4-amino-2-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide
CID 61389475
4-[2-oxo-2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzoic acid
CID 63320445
(3R)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 103548217
(3S)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 103548218
2-[3-bromo-4-(trifluoromethoxy)phenoxy]-N-(2-hydroxyethyl)acetamide
CID 102714921
2-(2-bromo-4-methoxyphenoxy)acetohydrazide
CID 3936634
(2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]propanoic acid
CID 54991092
2-(4-methoxyphenoxy)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 42957035
(2S,3R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104964738

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-(trifluoromethoxy)phenoxy]-N-propan-2-ylacetamide?
The IUPAC name of 2-[2-bromo-4-(trifluoromethoxy)phenoxy]-N-propan-2-ylacetamide (CID 165412358) is 2-[2-bromo-4-(trifluoromethoxy)phenoxy]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2-bromo-4-(trifluoromethoxy)phenoxy]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2-bromo-4-(trifluoromethoxy)phenoxy]-N-propan-2-ylacetamide is CC(C)NC(=O)COc1ccc(OC(F)(F)F)cc1Br.
What is the InChIKey of 2-[2-bromo-4-(trifluoromethoxy)phenoxy]-N-propan-2-ylacetamide?
The InChIKey is VKCLQIHBGXJQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO3/c1-7(2)17-11(18)6-19-10-4-3-8(5-9(10)13)20-12(14,15)16/h3-5,7H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-bromo-4-(trifluoromethoxy)phenoxy]-N-propan-2-ylacetamide?
2-[2-bromo-4-(trifluoromethoxy)phenoxy]-N-propan-2-ylacetamide has a molecular weight of 356.14 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-(trifluoromethoxy)phenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 165412358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).