1-bromo-3-(2-fluoro-6-nitrophenoxy)propan-2-ol

C9H9BrFNO4 — CID 104831603

IUPAC1-bromo-3-(2-fluoro-6-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1cccc(F)c1OCC(O)CBr
InChIInChI=1S/C9H9BrFNO4/c10-4-6(13)5-16-9-7(11)2-1-3-8(9)12(14)15/h1-3,6,13H,4-5H2
InChIKeyCTQURMMOTRUGMU-UHFFFAOYSA-N
MW294.08 g/mol
LogP1.87
Rot. Bonds5

About 1-bromo-3-(2-fluoro-6-nitrophenoxy)propan-2-ol

1-bromo-3-(2-fluoro-6-nitrophenoxy)propan-2-ol (PubChem CID 104831603) has the molecular formula C9H9BrFNO4 and a molecular weight of 294.08 g/mol. Its IUPAC name is 1-bromo-3-(2-fluoro-6-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-bromo-3-(2-fluoro-6-nitrophenoxy)propan-2-ol
PubChem CID104831603
Molecular FormulaC9H9BrFNO4
Molecular Weight294.08 g/mol
Exact Mass292.97
IUPAC Name1-bromo-3-(2-fluoro-6-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1cccc(F)c1OCC(O)CBr
InChIInChI=1S/C9H9BrFNO4/c10-4-6(13)5-16-9-7(11)2-1-3-8(9)12(14)15/h1-3,6,13H,4-5H2
InChIKeyCTQURMMOTRUGMU-UHFFFAOYSA-N
XLogP1.87
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.08
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-bromo-3-(2,3-difluoro-6-nitrophenoxy)propan-2-ol
CID 22247683
3-(2-fluoro-6-nitrophenoxy)-2-methylpropane-1-thiol
CID 104832559
1-(2-bromo-6-nitrophenoxy)butan-2-ol
CID 81499204
1-(2-fluoro-6-nitrophenoxy)-2-methylpropan-2-ol
CID 104832228
potassium trifluoro-[(2-fluoro-6-nitrophenoxy)methyl]boranuide
CID 104832470
2-[(2-fluoro-6-nitrophenoxy)methyl]pentane-1-thiol
CID 104832546
1-fluoro-2-(2-methoxyethoxy)-3-nitrobenzene
CID 53255698
2-but-3-ynoxy-1-fluoro-3-nitrobenzene
CID 104832240
2-(2-fluoro-6-nitrophenoxy)-1-(2-fluorophenyl)ethanone
CID 104831980
4-(2-fluoro-6-nitrophenoxy)-2-methylbutan-2-ol
CID 104832230
(2-fluoro-6-nitrophenyl) methyl carbonate
CID 67247258
1-(2-fluoro-6-nitrophenoxy)-2-methylbutan-2-ol
CID 114496129

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2-fluoro-6-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-bromo-3-(2-fluoro-6-nitrophenoxy)propan-2-ol (CID 104831603) is 1-bromo-3-(2-fluoro-6-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-bromo-3-(2-fluoro-6-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-bromo-3-(2-fluoro-6-nitrophenoxy)propan-2-ol is O=[N+]([O-])c1cccc(F)c1OCC(O)CBr.
What is the InChIKey of 1-bromo-3-(2-fluoro-6-nitrophenoxy)propan-2-ol?
The InChIKey is CTQURMMOTRUGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFNO4/c10-4-6(13)5-16-9-7(11)2-1-3-8(9)12(14)15/h1-3,6,13H,4-5H2.
What are the key properties of 1-bromo-3-(2-fluoro-6-nitrophenoxy)propan-2-ol?
1-bromo-3-(2-fluoro-6-nitrophenoxy)propan-2-ol has a molecular weight of 294.08 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2-fluoro-6-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 104831603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).