1-bromo-3-(2,3-difluoro-6-nitrophenoxy)propan-2-ol

C9H8BrF2NO4 — CID 22247683

IUPAC1-bromo-3-(2,3-difluoro-6-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1ccc(F)c(F)c1OCC(O)CBr
InChIInChI=1S/C9H8BrF2NO4/c10-3-5(14)4-17-9-7(13(15)16)2-1-6(11)8(9)12/h1-2,5,14H,3-4H2
InChIKeyQLZVBKCOSTYTRA-UHFFFAOYSA-N
MW312.07 g/mol
LogP2.01
Rot. Bonds5

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

1-bromo-3-(2,3-difluoro-6-nitrophenoxy)propan-2-ol (PubChem CID 22247683) has the molecular formula C9H8BrF2NO4 and a molecular weight of 312.07 g/mol. Its IUPAC name is 1-bromo-3-(2,3-difluoro-6-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-bromo-3-(2,3-difluoro-6-nitrophenoxy)propan-2-ol
PubChem CID22247683
Molecular FormulaC9H8BrF2NO4
Molecular Weight312.07 g/mol
Exact Mass310.96
IUPAC Name1-bromo-3-(2,3-difluoro-6-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1ccc(F)c(F)c1OCC(O)CBr
InChIInChI=1S/C9H8BrF2NO4/c10-3-5(14)4-17-9-7(13(15)16)2-1-6(11)8(9)12/h1-2,5,14H,3-4H2
InChIKeyQLZVBKCOSTYTRA-UHFFFAOYSA-N
XLogP2.01
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.07
LogP ≤ 52.01
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-fluoro-6-nitrophenoxy)propan-2-ol
CID 104831603
1,2-difluoro-3-(fluoromethoxy)-4-nitrobenzene
CID 118830267
1,3-difluoro-2-(2-methylpropoxy)-4-nitrobenzene
CID 125116639
1-(2-bromo-6-nitrophenoxy)butan-2-ol
CID 81499204
4-(2,3-difluoro-6-nitrophenoxy)phenol
CID 55086265
2-[(2R)-1-(2,3-difluoro-6-nitrophenoxy)propan-2-yl]oxyoxane
CID 14697180
1-(3-fluoro-4-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 115476072
3-bromo-1,2-difluoro-4-nitrobenzene
CID 574589
(3-fluoro-2,6-dinitrophenyl) propanoate
CID 174727561
3-(2,3-difluoro-6-nitrophenoxy)azetidine
CID 63105342
1-bromo-3-(difluoromethoxy)-2-fluoro-4-nitrobenzene
CID 118813557
1-[2-(bromomethyl)butoxy]-2,5-difluoro-4-nitrobenzene
CID 64995469

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2,3-difluoro-6-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-bromo-3-(2,3-difluoro-6-nitrophenoxy)propan-2-ol (CID 22247683) is 1-bromo-3-(2,3-difluoro-6-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-bromo-3-(2,3-difluoro-6-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-bromo-3-(2,3-difluoro-6-nitrophenoxy)propan-2-ol is O=[N+]([O-])c1ccc(F)c(F)c1OCC(O)CBr.
What is the InChIKey of 1-bromo-3-(2,3-difluoro-6-nitrophenoxy)propan-2-ol?
The InChIKey is QLZVBKCOSTYTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF2NO4/c10-3-5(14)4-17-9-7(13(15)16)2-1-6(11)8(9)12/h1-2,5,14H,3-4H2.
What are the key properties of 1-bromo-3-(2,3-difluoro-6-nitrophenoxy)propan-2-ol?
1-bromo-3-(2,3-difluoro-6-nitrophenoxy)propan-2-ol has a molecular weight of 312.07 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2,3-difluoro-6-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 22247683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).