4-(2,4-difluoro-3-nitrophenyl)benzoic acid

C13H7F2NO4 — CID 69349295

IUPAC4-(2,4-difluoro-3-nitrophenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)c([N+](=O)[O-])c2F)cc1
InChIInChI=1S/C13H7F2NO4/c14-10-6-5-9(11(15)12(10)16(19)20)7-1-3-8(4-2-7)13(17)18/h1-6H,(H,17,18)
InChIKeyKCQAFXXADXYFBW-UHFFFAOYSA-N
MW279.20 g/mol
LogP3.24
Rot. Bonds3

About 4-(2,4-difluoro-3-nitrophenyl)benzoic acid

4-(2,4-difluoro-3-nitrophenyl)benzoic acid (PubChem CID 69349295) has the molecular formula C13H7F2NO4 and a molecular weight of 279.20 g/mol. Its IUPAC name is 4-(2,4-difluoro-3-nitrophenyl)benzoic acid.

Molecular Properties

Compound Name4-(2,4-difluoro-3-nitrophenyl)benzoic acid
PubChem CID69349295
Molecular FormulaC13H7F2NO4
Molecular Weight279.20 g/mol
Exact Mass279.03
IUPAC Name4-(2,4-difluoro-3-nitrophenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)c([N+](=O)[O-])c2F)cc1
InChIInChI=1S/C13H7F2NO4/c14-10-6-5-9(11(15)12(10)16(19)20)7-1-3-8(4-2-7)13(17)18/h1-6H,(H,17,18)
InChIKeyKCQAFXXADXYFBW-UHFFFAOYSA-N
XLogP3.24
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.20
LogP ≤ 53.24
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

4-(4-carboxyphenyl)-2,3-dinitrobenzoic acid
CID 141376234
2,4-difluoro-3-nitrobenzoic acid
CID 69257842
4-(4-carboxyphenyl)benzoic acid;cerium(3+);trinitrate
CID 175212946
4-(2,4-dinitrophenyl)benzoic acid
CID 57346496
3-(4-fluorophenyl)-4-nitrobenzoic acid
CID 46313085
(2,4-difluoro-3-nitrophenyl)methanol
CID 118991228
4-(4-chloro-2-fluorophenyl)-3-nitrobenzoic acid
CID 115512561
4-(2,5-difluorophenyl)-3-nitrobenzoic acid
CID 115512450
4-(4-bromo-2-fluorophenyl)benzoic acid
CID 54325449
5-nitro-6-phenylnaphthalene-2-carboxylic acid
CID 59303413
2,6-difluoro-3-(4-nitrophenyl)aniline
CID 165455095
3-(2,3-difluorophenyl)-5-nitrobenzoic acid
CID 53225943

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluoro-3-nitrophenyl)benzoic acid?
The IUPAC name of 4-(2,4-difluoro-3-nitrophenyl)benzoic acid (CID 69349295) is 4-(2,4-difluoro-3-nitrophenyl)benzoic acid.
What is the SMILES notation for 4-(2,4-difluoro-3-nitrophenyl)benzoic acid?
The canonical SMILES for 4-(2,4-difluoro-3-nitrophenyl)benzoic acid is O=C(O)c1ccc(-c2ccc(F)c([N+](=O)[O-])c2F)cc1.
What is the InChIKey of 4-(2,4-difluoro-3-nitrophenyl)benzoic acid?
The InChIKey is KCQAFXXADXYFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F2NO4/c14-10-6-5-9(11(15)12(10)16(19)20)7-1-3-8(4-2-7)13(17)18/h1-6H,(H,17,18).
What are the key properties of 4-(2,4-difluoro-3-nitrophenyl)benzoic acid?
4-(2,4-difluoro-3-nitrophenyl)benzoic acid has a molecular weight of 279.20 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluoro-3-nitrophenyl)benzoic acid is sourced from PubChem (CID 69349295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).