6-(4-bromo-5-fluoro-2-nitrophenoxy)hexan-3-one

C12H13BrFNO4 — CID 106802191

IUPAC6-(4-bromo-5-fluoro-2-nitrophenoxy)hexan-3-one
SMILESCCC(=O)CCCOc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13BrFNO4/c1-2-8(16)4-3-5-19-12-7-10(14)9(13)6-11(12)15(17)18/h6-7H,2-5H2,1H3
InChIKeyJGOJHHLDFNCRPE-UHFFFAOYSA-N
MW334.14 g/mol
LogP3.63
Rot. Bonds7

About 6-(4-bromo-5-fluoro-2-nitrophenoxy)hexan-3-one

6-(4-bromo-5-fluoro-2-nitrophenoxy)hexan-3-one (PubChem CID 106802191) has the molecular formula C12H13BrFNO4 and a molecular weight of 334.14 g/mol. Its IUPAC name is 6-(4-bromo-5-fluoro-2-nitrophenoxy)hexan-3-one.

Molecular Properties

Compound Name6-(4-bromo-5-fluoro-2-nitrophenoxy)hexan-3-one
PubChem CID106802191
Molecular FormulaC12H13BrFNO4
Molecular Weight334.14 g/mol
Exact Mass333.00
IUPAC Name6-(4-bromo-5-fluoro-2-nitrophenoxy)hexan-3-one
SMILESCCC(=O)CCCOc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13BrFNO4/c1-2-8(16)4-3-5-19-12-7-10(14)9(13)6-11(12)15(17)18/h6-7H,2-5H2,1H3
InChIKeyJGOJHHLDFNCRPE-UHFFFAOYSA-N
XLogP3.63
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(4-bromo-5-fluoro-2-nitrophenoxy)butan-2-one
CID 103483442
1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene
CID 175497603
2-(4-bromo-5-fluoro-2-nitrophenoxy)ethanol
CID 103483928
3-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpropan-1-amine
CID 103483520
2-(4-bromo-5-fluoro-2-nitrophenoxy)-N-methylethanamine
CID 66110128
1-bromo-2-fluoro-4-(fluoromethoxy)-5-nitrobenzene
CID 118852889
2-(5-bromo-4-fluoro-2-nitrophenoxy)-N-methylethanamine
CID 116739714
methyl 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanoate
CID 103484044
2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]pentane-1-thiol
CID 103484366
2-amino-6-(4-bromo-5-fluoro-2-nitrophenoxy)-2-methylhexanenitrile
CID 103484010
2-(4-bromo-5-fluoro-2-nitrophenoxy)ethanimidamide
CID 103483313
2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-3,3-dimethylbutane-1-thiol
CID 103484405

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-5-fluoro-2-nitrophenoxy)hexan-3-one?
The IUPAC name of 6-(4-bromo-5-fluoro-2-nitrophenoxy)hexan-3-one (CID 106802191) is 6-(4-bromo-5-fluoro-2-nitrophenoxy)hexan-3-one.
What is the SMILES notation for 6-(4-bromo-5-fluoro-2-nitrophenoxy)hexan-3-one?
The canonical SMILES for 6-(4-bromo-5-fluoro-2-nitrophenoxy)hexan-3-one is CCC(=O)CCCOc1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 6-(4-bromo-5-fluoro-2-nitrophenoxy)hexan-3-one?
The InChIKey is JGOJHHLDFNCRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO4/c1-2-8(16)4-3-5-19-12-7-10(14)9(13)6-11(12)15(17)18/h6-7H,2-5H2,1H3.
What are the key properties of 6-(4-bromo-5-fluoro-2-nitrophenoxy)hexan-3-one?
6-(4-bromo-5-fluoro-2-nitrophenoxy)hexan-3-one has a molecular weight of 334.14 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-5-fluoro-2-nitrophenoxy)hexan-3-one is sourced from PubChem (CID 106802191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).