2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-(2,2,2-trifluoroethyl)acetamide

C12H13BrF3NO3 — CID 115962164

IUPAC2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1cc(Br)cc(CO)c1OCC(=O)NCC(F)(F)F
InChIInChI=1S/C12H13BrF3NO3/c1-7-2-9(13)3-8(4-18)11(7)20-5-10(19)17-6-12(14,15)16/h2-3,18H,4-6H2,1H3,(H,17,19)
InChIKeyOCGHXWJECWBQSC-UHFFFAOYSA-N
MW356.14 g/mol
LogP2.31
Rot. Bonds5

About 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-(2,2,2-trifluoroethyl)acetamide

2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 115962164) has the molecular formula C12H13BrF3NO3 and a molecular weight of 356.14 g/mol. Its IUPAC name is 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID115962164
Molecular FormulaC12H13BrF3NO3
Molecular Weight356.14 g/mol
Exact Mass355.00
IUPAC Name2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1cc(Br)cc(CO)c1OCC(=O)NCC(F)(F)F
InChIInChI=1S/C12H13BrF3NO3/c1-7-2-9(13)3-8(4-18)11(7)20-5-10(19)17-6-12(14,15)16/h2-3,18H,4-6H2,1H3,(H,17,19)
InChIKeyOCGHXWJECWBQSC-UHFFFAOYSA-N
XLogP2.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.14
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-(2,2,2-trifluoroethyl)acetamide (CID 115962164) is 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-(2,2,2-trifluoroethyl)acetamide is Cc1cc(Br)cc(CO)c1OCC(=O)NCC(F)(F)F.
What is the InChIKey of 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is OCGHXWJECWBQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO3/c1-7-2-9(13)3-8(4-18)11(7)20-5-10(19)17-6-12(14,15)16/h2-3,18H,4-6H2,1H3,(H,17,19).
What are the key properties of 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 356.14 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 115962164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).