2-(2,2-difluoro-1-hydroxy-2-nitroethyl)phenol

C8H7F2NO4 — CID 12571892

IUPAC2-(2,2-difluoro-1-hydroxy-2-nitroethyl)phenol
SMILESO=[N+]([O-])C(F)(F)C(O)c1ccccc1O
InChIInChI=1S/C8H7F2NO4/c9-8(10,11(14)15)7(13)5-3-1-2-4-6(5)12/h1-4,7,12-13H
InChIKeyXTMINHOJVDKDJR-UHFFFAOYSA-N
MW219.14 g/mol
LogP1.30
Rot. Bonds3

About 2-(2,2-difluoro-1-hydroxy-2-nitroethyl)phenol

2-(2,2-difluoro-1-hydroxy-2-nitroethyl)phenol (PubChem CID 12571892) has the molecular formula C8H7F2NO4 and a molecular weight of 219.14 g/mol. Its IUPAC name is 2-(2,2-difluoro-1-hydroxy-2-nitroethyl)phenol.

Molecular Properties

Compound Name2-(2,2-difluoro-1-hydroxy-2-nitroethyl)phenol
PubChem CID12571892
Molecular FormulaC8H7F2NO4
Molecular Weight219.14 g/mol
Exact Mass219.03
IUPAC Name2-(2,2-difluoro-1-hydroxy-2-nitroethyl)phenol
SMILESO=[N+]([O-])C(F)(F)C(O)c1ccccc1O
InChIInChI=1S/C8H7F2NO4/c9-8(10,11(14)15)7(13)5-3-1-2-4-6(5)12/h1-4,7,12-13H
InChIKeyXTMINHOJVDKDJR-UHFFFAOYSA-N
XLogP1.30
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.14
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', '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

2-(2,2,2-Trifluoro-1-hydroxyethyl)phenol
CID 2829295
2-(2-Nitroethyl)phenol
CID 13357009
(S)-1-(2-Methoxyphenyl)-2-nitroethanol
CID 11974906
1-(2-Methoxyphenyl)-2-nitroethanol
CID 15527216
3-(1-Hydroxy-2-nitroethyl)-phenol
CID 44478021
4-(1-Hydroxy-2-nitroethyl)phenol
CID 75971594
alpha-(Difluoronitromethyl)-3-(1,1-dimethylethyl)-2-hydroxy-alpha-(trifluoromethyl)benzenemethanol
CID 14358359
2,3-Difluoro-6-(2-hydroxy-3-nitropropyl)phenol
CID 57165106
1-[2-(Difluoromethoxy)phenyl]-2-nitroethanol
CID 137526414
2-(1,1,1-Trifluoro-3-nitropropan-2-yl)phenol
CID 174873350
1-(2-Hydroxyphenyl)-2-nitroethanol
CID 86706824
Benzenemethanol, 2-methoxy-alpha-(nitromethyl)-, (alphaR)-
CID 11252589

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-1-hydroxy-2-nitroethyl)phenol?
The IUPAC name of 2-(2,2-difluoro-1-hydroxy-2-nitroethyl)phenol (CID 12571892) is 2-(2,2-difluoro-1-hydroxy-2-nitroethyl)phenol.
What is the SMILES notation for 2-(2,2-difluoro-1-hydroxy-2-nitroethyl)phenol?
The canonical SMILES for 2-(2,2-difluoro-1-hydroxy-2-nitroethyl)phenol is O=[N+]([O-])C(F)(F)C(O)c1ccccc1O.
What is the InChIKey of 2-(2,2-difluoro-1-hydroxy-2-nitroethyl)phenol?
The InChIKey is XTMINHOJVDKDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2NO4/c9-8(10,11(14)15)7(13)5-3-1-2-4-6(5)12/h1-4,7,12-13H.
What are the key properties of 2-(2,2-difluoro-1-hydroxy-2-nitroethyl)phenol?
2-(2,2-difluoro-1-hydroxy-2-nitroethyl)phenol has a molecular weight of 219.14 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-1-hydroxy-2-nitroethyl)phenol is sourced from PubChem (CID 12571892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).