2-[4-bromo-2-nitro-6-(trifluoromethyl)phenoxy]acetamide

C9H6BrF3N2O4 — CID 167867603

IUPAC2-[4-bromo-2-nitro-6-(trifluoromethyl)phenoxy]acetamide
SMILESNC(=O)COc1c([N+](=O)[O-])cc(Br)cc1C(F)(F)F
InChIInChI=1S/C9H6BrF3N2O4/c10-4-1-5(9(11,12)13)8(19-3-7(14)16)6(2-4)15(17)18/h1-2H,3H2,(H2,14,16)
InChIKeyACGXQOQURWJHKK-UHFFFAOYSA-N
MW343.06 g/mol
LogP2.24
Rot. Bonds4

About 2-[4-bromo-2-nitro-6-(trifluoromethyl)phenoxy]acetamide

2-[4-bromo-2-nitro-6-(trifluoromethyl)phenoxy]acetamide (PubChem CID 167867603) has the molecular formula C9H6BrF3N2O4 and a molecular weight of 343.06 g/mol. Its IUPAC name is 2-[4-bromo-2-nitro-6-(trifluoromethyl)phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-bromo-2-nitro-6-(trifluoromethyl)phenoxy]acetamide
PubChem CID167867603
Molecular FormulaC9H6BrF3N2O4
Molecular Weight343.06 g/mol
Exact Mass341.95
IUPAC Name2-[4-bromo-2-nitro-6-(trifluoromethyl)phenoxy]acetamide
SMILESNC(=O)COc1c([N+](=O)[O-])cc(Br)cc1C(F)(F)F
InChIInChI=1S/C9H6BrF3N2O4/c10-4-1-5(9(11,12)13)8(19-3-7(14)16)6(2-4)15(17)18/h1-2H,3H2,(H2,14,16)
InChIKeyACGXQOQURWJHKK-UHFFFAOYSA-N
XLogP2.24
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.06
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-fluoro-1-nitro-3-(trifluoromethyl)benzene
CID 21091423
2-[4-fluoro-2-nitro-6-(trifluoromethyl)phenyl]acetamide
CID 91316298
3-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-1,1,1-trifluoropropan-2-ol
CID 116542084
ethyl 4-(4-bromo-2-methyl-6-nitrophenoxy)-3-oxobutanoate
CID 79843836
1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanone
CID 106704907
1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanol
CID 106705191
1-(4-bromo-2-methyl-6-nitrophenoxy)-3-methylbutan-2-one
CID 79841915
ethyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]acetate
CID 104890822
ethyl 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]prop-2-enoate
CID 79842764
5-bromo-7-nitro-3-(trifluoromethyl)-1-benzofuran
CID 166609390
2-bromo-5-nitro-4-(trifluoromethyl)benzamide
CID 171003210
(1R)-1-[5-bromo-3-nitro-2-[2-(trifluoromethoxy)ethoxy]phenyl]ethanol
CID 104890700

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-nitro-6-(trifluoromethyl)phenoxy]acetamide?
The IUPAC name of 2-[4-bromo-2-nitro-6-(trifluoromethyl)phenoxy]acetamide (CID 167867603) is 2-[4-bromo-2-nitro-6-(trifluoromethyl)phenoxy]acetamide.
What is the SMILES notation for 2-[4-bromo-2-nitro-6-(trifluoromethyl)phenoxy]acetamide?
The canonical SMILES for 2-[4-bromo-2-nitro-6-(trifluoromethyl)phenoxy]acetamide is NC(=O)COc1c([N+](=O)[O-])cc(Br)cc1C(F)(F)F.
What is the InChIKey of 2-[4-bromo-2-nitro-6-(trifluoromethyl)phenoxy]acetamide?
The InChIKey is ACGXQOQURWJHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3N2O4/c10-4-1-5(9(11,12)13)8(19-3-7(14)16)6(2-4)15(17)18/h1-2H,3H2,(H2,14,16).
What are the key properties of 2-[4-bromo-2-nitro-6-(trifluoromethyl)phenoxy]acetamide?
2-[4-bromo-2-nitro-6-(trifluoromethyl)phenoxy]acetamide has a molecular weight of 343.06 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-nitro-6-(trifluoromethyl)phenoxy]acetamide is sourced from PubChem (CID 167867603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).