1-(2,5-difluorophenyl)-2-nitroethanol

C8H7F2NO3 — CID 57424365

IUPAC1-(2,5-difluorophenyl)-2-nitroethanol
SMILESO=[N+]([O-])CC(O)c1cc(F)ccc1F
InChIInChI=1S/C8H7F2NO3/c9-5-1-2-7(10)6(3-5)8(12)4-11(13)14/h1-3,8,12H,4H2
InChIKeyLIBKYHGGPPAWSM-UHFFFAOYSA-N
MW203.14 g/mol
LogP1.27
Rot. Bonds3

About 1-(2,5-difluorophenyl)-2-nitroethanol

1-(2,5-difluorophenyl)-2-nitroethanol (PubChem CID 57424365) has the molecular formula C8H7F2NO3 and a molecular weight of 203.14 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-2-nitroethanol.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-2-nitroethanol
PubChem CID57424365
Molecular FormulaC8H7F2NO3
Molecular Weight203.14 g/mol
Exact Mass203.04
IUPAC Name1-(2,5-difluorophenyl)-2-nitroethanol
SMILESO=[N+]([O-])CC(O)c1cc(F)ccc1F
InChIInChI=1S/C8H7F2NO3/c9-5-1-2-7(10)6(3-5)8(12)4-11(13)14/h1-3,8,12H,4H2
InChIKeyLIBKYHGGPPAWSM-UHFFFAOYSA-N
XLogP1.27
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.14
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-Nitro-1-phenyl-1-propanol
CID 226118
2-Amino-1-(4-fluorophenyl)ethan-1-ol
CID 9827
2-Chloro-alpha-(nitromethyl)benzyl alcohol
CID 95360
alpha-(Nitromethyl)benzenemethanol
CID 226830
2-Amino-1-(3-fluorophenyl)ethan-1-ol
CID 35800
2-Amino-1-(4-fluorophenyl)ethan-1-ol--hydrogen chloride (1/1)
CID 9826
2-Bromo-2-nitro-1-phenylethan-1-ol
CID 113859
2-Amino-1-(2-fluorophenyl)ethan-1-ol
CID 15067176
Benzenemethanol, alpha-(1-methyl-1-nitroethyl)-
CID 141821
(1S)-1-(4-fluorophenyl)-2-nitroethanol
CID 11499333
1-(3-Fluorophenyl)-2-nitroethanol
CID 66715300
Benzyl alcohol, alpha-(aminomethyl)-m-fluoro-, hydrobromide
CID 35799

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-2-nitroethanol?
The IUPAC name of 1-(2,5-difluorophenyl)-2-nitroethanol (CID 57424365) is 1-(2,5-difluorophenyl)-2-nitroethanol.
What is the SMILES notation for 1-(2,5-difluorophenyl)-2-nitroethanol?
The canonical SMILES for 1-(2,5-difluorophenyl)-2-nitroethanol is O=[N+]([O-])CC(O)c1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)-2-nitroethanol?
The InChIKey is LIBKYHGGPPAWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2NO3/c9-5-1-2-7(10)6(3-5)8(12)4-11(13)14/h1-3,8,12H,4H2.
What are the key properties of 1-(2,5-difluorophenyl)-2-nitroethanol?
1-(2,5-difluorophenyl)-2-nitroethanol has a molecular weight of 203.14 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-2-nitroethanol is sourced from PubChem (CID 57424365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).