3-(3-fluoro-4-nitrophenoxy)benzoic acid

C13H8FNO5 — CID 63941299

IUPAC3-(3-fluoro-4-nitrophenoxy)benzoic acid
SMILESO=C(O)c1cccc(Oc2ccc([N+](=O)[O-])c(F)c2)c1
InChIInChI=1S/C13H8FNO5/c14-11-7-10(4-5-12(11)15(18)19)20-9-3-1-2-8(6-9)13(16)17/h1-7H,(H,16,17)
InChIKeyMOJVENNGERHOHE-UHFFFAOYSA-N
MW277.21 g/mol
LogP3.22
Rot. Bonds4

About 3-(3-fluoro-4-nitrophenoxy)benzoic acid

3-(3-fluoro-4-nitrophenoxy)benzoic acid (PubChem CID 63941299) has the molecular formula C13H8FNO5 and a molecular weight of 277.21 g/mol. Its IUPAC name is 3-(3-fluoro-4-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name3-(3-fluoro-4-nitrophenoxy)benzoic acid
PubChem CID63941299
Molecular FormulaC13H8FNO5
Molecular Weight277.21 g/mol
Exact Mass277.04
IUPAC Name3-(3-fluoro-4-nitrophenoxy)benzoic acid
SMILESO=C(O)c1cccc(Oc2ccc([N+](=O)[O-])c(F)c2)c1
InChIInChI=1S/C13H8FNO5/c14-11-7-10(4-5-12(11)15(18)19)20-9-3-1-2-8(6-9)13(16)17/h1-7H,(H,16,17)
InChIKeyMOJVENNGERHOHE-UHFFFAOYSA-N
XLogP3.22
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.21
LogP ≤ 53.22
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

3-bromo-5-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 102823670
2-fluoro-6-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 79515988
3-(5-bromo-2-nitrophenoxy)benzoic acid
CID 65343030
3-[(3-nitro-2-pyridinyl)oxy]benzoic acid
CID 55138995
5-(4-bromo-3-fluorophenoxy)-2-nitrobenzoic acid
CID 65203349
5-(3-fluorophenoxy)-2-nitrobenzoic acid
CID 16795814
4-(4-bromo-3-fluorophenoxy)-3-nitrobenzoic acid
CID 65203894
5-(3-iodophenoxy)-2-nitrobenzoic acid
CID 43216913
3-(2,4-dimethyl-6-nitrophenoxy)benzoic acid
CID 63941504
1-[3-(3-fluoro-4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 63942917
5-(4-chloro-3-fluorophenoxy)-2-nitrobenzoic acid
CID 82717911
3-[2-chloro-5-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 14835989

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-nitrophenoxy)benzoic acid?
The IUPAC name of 3-(3-fluoro-4-nitrophenoxy)benzoic acid (CID 63941299) is 3-(3-fluoro-4-nitrophenoxy)benzoic acid.
What is the SMILES notation for 3-(3-fluoro-4-nitrophenoxy)benzoic acid?
The canonical SMILES for 3-(3-fluoro-4-nitrophenoxy)benzoic acid is O=C(O)c1cccc(Oc2ccc([N+](=O)[O-])c(F)c2)c1.
What is the InChIKey of 3-(3-fluoro-4-nitrophenoxy)benzoic acid?
The InChIKey is MOJVENNGERHOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FNO5/c14-11-7-10(4-5-12(11)15(18)19)20-9-3-1-2-8(6-9)13(16)17/h1-7H,(H,16,17).
What are the key properties of 3-(3-fluoro-4-nitrophenoxy)benzoic acid?
3-(3-fluoro-4-nitrophenoxy)benzoic acid has a molecular weight of 277.21 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-nitrophenoxy)benzoic acid is sourced from PubChem (CID 63941299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).