1-(2,6-difluorophenyl)-2-(4-nitroimidazol-1-yl)ethanol

C11H9F2N3O3 — CID 110897823

IUPAC1-(2,6-difluorophenyl)-2-(4-nitroimidazol-1-yl)ethanol
SMILESO=[N+]([O-])c1cn(CC(O)c2c(F)cccc2F)cn1
InChIInChI=1S/C11H9F2N3O3/c12-7-2-1-3-8(13)11(7)9(17)4-15-5-10(14-6-15)16(18)19/h1-3,5-6,9,17H,4H2
InChIKeyAENDIPNLJVWCIS-UHFFFAOYSA-N
MW269.21 g/mol
LogP1.80
Rot. Bonds4

About 1-(2,6-difluorophenyl)-2-(4-nitroimidazol-1-yl)ethanol

1-(2,6-difluorophenyl)-2-(4-nitroimidazol-1-yl)ethanol (PubChem CID 110897823) has the molecular formula C11H9F2N3O3 and a molecular weight of 269.21 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-2-(4-nitroimidazol-1-yl)ethanol.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-2-(4-nitroimidazol-1-yl)ethanol
PubChem CID110897823
Molecular FormulaC11H9F2N3O3
Molecular Weight269.21 g/mol
Exact Mass269.06
IUPAC Name1-(2,6-difluorophenyl)-2-(4-nitroimidazol-1-yl)ethanol
SMILESO=[N+]([O-])c1cn(CC(O)c2c(F)cccc2F)cn1
InChIInChI=1S/C11H9F2N3O3/c12-7-2-1-3-8(13)11(7)9(17)4-15-5-10(14-6-15)16(18)19/h1-3,5-6,9,17H,4H2
InChIKeyAENDIPNLJVWCIS-UHFFFAOYSA-N
XLogP1.80
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-(4-nitroimidazol-1-yl)propan-2-ol
CID 112560100
1-(2,6-difluorophenyl)-2-(4-nitropyrazol-1-yl)ethanol
CID 109411760
(2S)-1-(4-nitroimidazol-1-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-ol
CID 97239732
1-naphthalen-1-yloxy-3-(4-nitroimidazol-1-yl)propan-2-ol
CID 42948829
1-(4-nitroimidazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166023
1-naphthalen-2-yloxy-3-(4-nitroimidazol-1-yl)propan-2-ol
CID 110885570
methyl 2-methyl-3-(4-nitroimidazol-1-yl)propanoate
CID 43538188
1-(4-nitroimidazol-1-yl)-3-(propylamino)propan-2-ol
CID 43166024
1-(3,5-dimethylphenoxy)-3-(4-nitroimidazol-1-yl)propan-2-ol
CID 110888388
1-(5-chlorothiophen-2-yl)-2-(4-nitroimidazol-1-yl)ethanone
CID 36991578
2-(4-nitroimidazol-1-yl)-N-(1-phenylbutyl)acetamide
CID 24650166
(2R)-1-[(S)-(2-methylphenyl)-phenylmethoxy]-3-(4-nitroimidazol-1-yl)propan-2-ol
CID 51940184

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-2-(4-nitroimidazol-1-yl)ethanol?
The IUPAC name of 1-(2,6-difluorophenyl)-2-(4-nitroimidazol-1-yl)ethanol (CID 110897823) is 1-(2,6-difluorophenyl)-2-(4-nitroimidazol-1-yl)ethanol.
What is the SMILES notation for 1-(2,6-difluorophenyl)-2-(4-nitroimidazol-1-yl)ethanol?
The canonical SMILES for 1-(2,6-difluorophenyl)-2-(4-nitroimidazol-1-yl)ethanol is O=[N+]([O-])c1cn(CC(O)c2c(F)cccc2F)cn1.
What is the InChIKey of 1-(2,6-difluorophenyl)-2-(4-nitroimidazol-1-yl)ethanol?
The InChIKey is AENDIPNLJVWCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O3/c12-7-2-1-3-8(13)11(7)9(17)4-15-5-10(14-6-15)16(18)19/h1-3,5-6,9,17H,4H2.
What are the key properties of 1-(2,6-difluorophenyl)-2-(4-nitroimidazol-1-yl)ethanol?
1-(2,6-difluorophenyl)-2-(4-nitroimidazol-1-yl)ethanol has a molecular weight of 269.21 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-2-(4-nitroimidazol-1-yl)ethanol is sourced from PubChem (CID 110897823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).