2-(3,4-difluorophenoxy)-1-(3-nitrophenyl)ethanol

C14H11F2NO4 — CID 109414949

IUPAC2-(3,4-difluorophenoxy)-1-(3-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1cccc(C(O)COc2ccc(F)c(F)c2)c1
InChIInChI=1S/C14H11F2NO4/c15-12-5-4-11(7-13(12)16)21-8-14(18)9-2-1-3-10(6-9)17(19)20/h1-7,14,18H,8H2
InChIKeyMVOWYHWULKFJGA-UHFFFAOYSA-N
MW295.24 g/mol
LogP2.99
Rot. Bonds5

About 2-(3,4-difluorophenoxy)-1-(3-nitrophenyl)ethanol

2-(3,4-difluorophenoxy)-1-(3-nitrophenyl)ethanol (PubChem CID 109414949) has the molecular formula C14H11F2NO4 and a molecular weight of 295.24 g/mol. Its IUPAC name is 2-(3,4-difluorophenoxy)-1-(3-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-(3,4-difluorophenoxy)-1-(3-nitrophenyl)ethanol
PubChem CID109414949
Molecular FormulaC14H11F2NO4
Molecular Weight295.24 g/mol
Exact Mass295.07
IUPAC Name2-(3,4-difluorophenoxy)-1-(3-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1cccc(C(O)COc2ccc(F)c(F)c2)c1
InChIInChI=1S/C14H11F2NO4/c15-12-5-4-11(7-13(12)16)21-8-14(18)9-2-1-3-10(6-9)17(19)20/h1-7,14,18H,8H2
InChIKeyMVOWYHWULKFJGA-UHFFFAOYSA-N
XLogP2.99
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.24
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(dimethylamino)phenoxy]-1-(3-nitrophenyl)ethanol
CID 109415918
2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanol
CID 109414023
1-(3,4-difluorophenyl)-2-(2-methoxy-4-nitrophenoxy)ethanol
CID 109415749
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
1-[4-(aminomethyl)phenyl]-2-(3,4-difluorophenoxy)ethanol
CID 43554706
(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propan-1-ol
CID 125489284
2-(2-methoxy-4-methylphenoxy)-1-(3-nitrophenyl)ethanol
CID 109414141
1-(4-fluoro-2-methylphenyl)-2-(3-nitrophenoxy)ethanol
CID 109413082
1-(4-fluorophenoxy)-3-[1-(3-nitrophenyl)ethylamino]propan-2-ol
CID 111521856
1-(3,4-difluorophenoxy)-3-[(4-nitrophenyl)methylamino]propan-2-ol
CID 111104821
(3,4-difluorophenyl) 3-nitrobenzoate
CID 8751762
2-(3,4-difluorophenoxy)-1-(2-fluorophenyl)ethanol
CID 109414968

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenoxy)-1-(3-nitrophenyl)ethanol?
The IUPAC name of 2-(3,4-difluorophenoxy)-1-(3-nitrophenyl)ethanol (CID 109414949) is 2-(3,4-difluorophenoxy)-1-(3-nitrophenyl)ethanol.
What is the SMILES notation for 2-(3,4-difluorophenoxy)-1-(3-nitrophenyl)ethanol?
The canonical SMILES for 2-(3,4-difluorophenoxy)-1-(3-nitrophenyl)ethanol is O=[N+]([O-])c1cccc(C(O)COc2ccc(F)c(F)c2)c1.
What is the InChIKey of 2-(3,4-difluorophenoxy)-1-(3-nitrophenyl)ethanol?
The InChIKey is MVOWYHWULKFJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO4/c15-12-5-4-11(7-13(12)16)21-8-14(18)9-2-1-3-10(6-9)17(19)20/h1-7,14,18H,8H2.
What are the key properties of 2-(3,4-difluorophenoxy)-1-(3-nitrophenyl)ethanol?
2-(3,4-difluorophenoxy)-1-(3-nitrophenyl)ethanol has a molecular weight of 295.24 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenoxy)-1-(3-nitrophenyl)ethanol is sourced from PubChem (CID 109414949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).