1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanone

C11H9BrF3NO5 — CID 106704907

IUPAC1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanone
SMILESCC(=O)c1cc(Br)cc([N+](=O)[O-])c1OCOCC(F)(F)F
InChIInChI=1S/C11H9BrF3NO5/c1-6(17)8-2-7(12)3-9(16(18)19)10(8)21-5-20-4-11(13,14)15/h2-3H,4-5H2,1H3
InChIKeyDUJFQSJEAXJEGI-UHFFFAOYSA-N
MW372.09 g/mol
LogP3.48
Rot. Bonds6

About 1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanone

1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanone (PubChem CID 106704907) has the molecular formula C11H9BrF3NO5 and a molecular weight of 372.09 g/mol. Its IUPAC name is 1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanone
PubChem CID106704907
Molecular FormulaC11H9BrF3NO5
Molecular Weight372.09 g/mol
Exact Mass370.96
IUPAC Name1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanone
SMILESCC(=O)c1cc(Br)cc([N+](=O)[O-])c1OCOCC(F)(F)F
InChIInChI=1S/C11H9BrF3NO5/c1-6(17)8-2-7(12)3-9(16(18)19)10(8)21-5-20-4-11(13,14)15/h2-3H,4-5H2,1H3
InChIKeyDUJFQSJEAXJEGI-UHFFFAOYSA-N
XLogP3.48
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.09
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanone
CID 116541806
1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanol
CID 106705191
2-(2-acetyl-4-bromo-6-nitrophenoxy)acetonitrile
CID 116541707
1-[5-bromo-2-(3-methylsulfonylpropoxy)-3-nitrophenyl]ethanone
CID 116541744
1-(5-bromo-2-but-3-ynoxy-3-nitrophenyl)ethanone
CID 116541667
1-[5-bromo-3-nitro-2-(thiophen-3-ylmethoxy)phenyl]ethanone
CID 116541801
1-[5-bromo-2-[(3-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanone
CID 116541787
1-[5-bromo-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-3-nitrophenyl]ethanone
CID 116541767
1-[5-bromo-2-(3-ethylsulfanylpropoxy)-3-nitrophenyl]ethanone
CID 116541656
1-[5-bromo-3-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]ethanone
CID 116541782
1-[5-bromo-3-nitro-2-(oxan-4-ylmethoxy)phenyl]ethanone
CID 116541742
1-[5-bromo-3-nitro-2-(2-thiophen-3-ylethoxy)phenyl]ethanone
CID 116541771

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanone?
The IUPAC name of 1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanone (CID 106704907) is 1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanone?
The canonical SMILES for 1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanone is CC(=O)c1cc(Br)cc([N+](=O)[O-])c1OCOCC(F)(F)F.
What is the InChIKey of 1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanone?
The InChIKey is DUJFQSJEAXJEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3NO5/c1-6(17)8-2-7(12)3-9(16(18)19)10(8)21-5-20-4-11(13,14)15/h2-3H,4-5H2,1H3.
What are the key properties of 1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanone?
1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanone has a molecular weight of 372.09 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanone is sourced from PubChem (CID 106704907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).