4-bromo-1-(4,5-difluoro-2-nitrophenyl)butane-1,2-diol

C10H10BrF2NO4 — CID 171892698

IUPAC4-bromo-1-(4,5-difluoro-2-nitrophenyl)butane-1,2-diol
SMILESO=[N+]([O-])c1cc(F)c(F)cc1C(O)C(O)CCBr
InChIInChI=1S/C10H10BrF2NO4/c11-2-1-9(15)10(16)5-3-6(12)7(13)4-8(5)14(17)18/h3-4,9-10,15-16H,1-2H2
InChIKeyAFPKNDMHLZBOEK-UHFFFAOYSA-N
MW326.09 g/mol
LogP2.05
Rot. Bonds5

About 4-bromo-1-(4,5-difluoro-2-nitrophenyl)butane-1,2-diol

4-bromo-1-(4,5-difluoro-2-nitrophenyl)butane-1,2-diol (PubChem CID 171892698) has the molecular formula C10H10BrF2NO4 and a molecular weight of 326.09 g/mol. Its IUPAC name is 4-bromo-1-(4,5-difluoro-2-nitrophenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-(4,5-difluoro-2-nitrophenyl)butane-1,2-diol
PubChem CID171892698
Molecular FormulaC10H10BrF2NO4
Molecular Weight326.09 g/mol
Exact Mass324.98
IUPAC Name4-bromo-1-(4,5-difluoro-2-nitrophenyl)butane-1,2-diol
SMILESO=[N+]([O-])c1cc(F)c(F)cc1C(O)C(O)CCBr
InChIInChI=1S/C10H10BrF2NO4/c11-2-1-9(15)10(16)5-3-6(12)7(13)4-8(5)14(17)18/h3-4,9-10,15-16H,1-2H2
InChIKeyAFPKNDMHLZBOEK-UHFFFAOYSA-N
XLogP2.05
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.09
LogP ≤ 52.05
H-Bond Donors ≤ 52
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

4-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892972
S-[3-(4,5-difluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822623
N-[4-(2,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883741
4-(4-bromo-1,2-dihydroxybutyl)-5-nitrothiophene-2-carbaldehyde
CID 171892506
1-(3-amino-4-nitrophenyl)-4-bromobutane-1,2-diol
CID 171892400
4-bromo-1-(6-chloro-5-nitro-3-pyridinyl)butane-1,2-diol
CID 171892378
1-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890904
2-(4-bromo-1,2-dihydroxybutyl)-4-nitrobenzoic acid
CID 171892925
1-(4-fluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890662
S-[3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822626
(2S)-2-amino-2-(4,5-difluoro-2-nitrophenyl)acetic acid
CID 66512904
3-amino-1-(2-chloro-5-fluoro-4-nitrophenyl)propane-1,2-diol
CID 170828712

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4,5-difluoro-2-nitrophenyl)butane-1,2-diol?
The IUPAC name of 4-bromo-1-(4,5-difluoro-2-nitrophenyl)butane-1,2-diol (CID 171892698) is 4-bromo-1-(4,5-difluoro-2-nitrophenyl)butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-(4,5-difluoro-2-nitrophenyl)butane-1,2-diol?
The canonical SMILES for 4-bromo-1-(4,5-difluoro-2-nitrophenyl)butane-1,2-diol is O=[N+]([O-])c1cc(F)c(F)cc1C(O)C(O)CCBr.
What is the InChIKey of 4-bromo-1-(4,5-difluoro-2-nitrophenyl)butane-1,2-diol?
The InChIKey is AFPKNDMHLZBOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF2NO4/c11-2-1-9(15)10(16)5-3-6(12)7(13)4-8(5)14(17)18/h3-4,9-10,15-16H,1-2H2.
What are the key properties of 4-bromo-1-(4,5-difluoro-2-nitrophenyl)butane-1,2-diol?
4-bromo-1-(4,5-difluoro-2-nitrophenyl)butane-1,2-diol has a molecular weight of 326.09 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4,5-difluoro-2-nitrophenyl)butane-1,2-diol is sourced from PubChem (CID 171892698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).