2-fluoro-4-(4-fluoro-2-nitrophenoxy)benzoic acid

C13H7F2NO5 — CID 104629670

IUPAC2-fluoro-4-(4-fluoro-2-nitrophenoxy)benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(F)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C13H7F2NO5/c14-7-1-4-12(11(5-7)16(19)20)21-8-2-3-9(13(17)18)10(15)6-8/h1-6H,(H,17,18)
InChIKeyJVYPVZUIJSGPKB-UHFFFAOYSA-N
MW295.20 g/mol
LogP3.36
Rot. Bonds4

About 2-fluoro-4-(4-fluoro-2-nitrophenoxy)benzoic acid

2-fluoro-4-(4-fluoro-2-nitrophenoxy)benzoic acid (PubChem CID 104629670) has the molecular formula C13H7F2NO5 and a molecular weight of 295.20 g/mol. Its IUPAC name is 2-fluoro-4-(4-fluoro-2-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(4-fluoro-2-nitrophenoxy)benzoic acid
PubChem CID104629670
Molecular FormulaC13H7F2NO5
Molecular Weight295.20 g/mol
Exact Mass295.03
IUPAC Name2-fluoro-4-(4-fluoro-2-nitrophenoxy)benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(F)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C13H7F2NO5/c14-7-1-4-12(11(5-7)16(19)20)21-8-2-3-9(13(17)18)10(15)6-8/h1-6H,(H,17,18)
InChIKeyJVYPVZUIJSGPKB-UHFFFAOYSA-N
XLogP3.36
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.20
LogP ≤ 53.36
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

5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid
CID 104629521
5-(4-fluoro-2-nitrophenoxy)pyridine-3-carboxylic acid
CID 63850359
4-(4-bromo-3-fluorophenoxy)-3-nitrobenzoic acid
CID 65203894
5-fluoro-2-(4-nitrophenoxy)benzoic acid
CID 61032286
4-fluoro-2-(2-nitrophenoxy)benzoic acid
CID 107016486
2-(3,4-difluorophenoxy)-5-nitrobenzoic acid
CID 43399553
4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 60592221
2-fluoro-4-(4-fluoro-2-nitrophenoxy)pyridine
CID 113367335
2-fluoro-4-(3-fluorophenoxy)benzoic acid
CID 177076537
2-fluoro-6-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 79515988
5-(3-fluorophenoxy)-2-nitrobenzoic acid
CID 16795814
5-(4-bromo-3-fluorophenoxy)-2-nitrobenzoic acid
CID 65203349

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-fluoro-2-nitrophenoxy)benzoic acid?
The IUPAC name of 2-fluoro-4-(4-fluoro-2-nitrophenoxy)benzoic acid (CID 104629670) is 2-fluoro-4-(4-fluoro-2-nitrophenoxy)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(4-fluoro-2-nitrophenoxy)benzoic acid?
The canonical SMILES for 2-fluoro-4-(4-fluoro-2-nitrophenoxy)benzoic acid is O=C(O)c1ccc(Oc2ccc(F)cc2[N+](=O)[O-])cc1F.
What is the InChIKey of 2-fluoro-4-(4-fluoro-2-nitrophenoxy)benzoic acid?
The InChIKey is JVYPVZUIJSGPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F2NO5/c14-7-1-4-12(11(5-7)16(19)20)21-8-2-3-9(13(17)18)10(15)6-8/h1-6H,(H,17,18).
What are the key properties of 2-fluoro-4-(4-fluoro-2-nitrophenoxy)benzoic acid?
2-fluoro-4-(4-fluoro-2-nitrophenoxy)benzoic acid has a molecular weight of 295.20 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-fluoro-2-nitrophenoxy)benzoic acid is sourced from PubChem (CID 104629670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).