3-(4-fluorophenyl)-4-nitrobenzoic acid

C13H8FNO4 — CID 46313085

IUPAC3-(4-fluorophenyl)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(-c2ccc(F)cc2)c1
InChIInChI=1S/C13H8FNO4/c14-10-4-1-8(2-5-10)11-7-9(13(16)17)3-6-12(11)15(18)19/h1-7H,(H,16,17)
InChIKeyMDBBHOMTJBWOBR-UHFFFAOYSA-N
MW261.21 g/mol
LogP3.10
Rot. Bonds3

About 3-(4-fluorophenyl)-4-nitrobenzoic acid

3-(4-fluorophenyl)-4-nitrobenzoic acid (PubChem CID 46313085) has the molecular formula C13H8FNO4 and a molecular weight of 261.21 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-nitrobenzoic acid
PubChem CID46313085
Molecular FormulaC13H8FNO4
Molecular Weight261.21 g/mol
Exact Mass261.04
IUPAC Name3-(4-fluorophenyl)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(-c2ccc(F)cc2)c1
InChIInChI=1S/C13H8FNO4/c14-10-4-1-8(2-5-10)11-7-9(13(16)17)3-6-12(11)15(18)19/h1-7H,(H,16,17)
InChIKeyMDBBHOMTJBWOBR-UHFFFAOYSA-N
XLogP3.10
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 53.10
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-(2,5-difluorophenyl)-3-nitrobenzoic acid
CID 115512450
4-(2,4-dinitrophenyl)benzoic acid
CID 57346496
3-(4-fluoro-N-methylanilino)-4-nitrobenzoic acid
CID 82769152
4-(5-fluoro-2-methoxyphenyl)-3-nitrobenzoic acid
CID 82772402
4-(4-chloro-2-fluorophenyl)-3-nitrobenzoic acid
CID 115512561
1-(4-fluorophenyl)-4-methyl-2-nitrobenzene
CID 46314619
4-[(4-fluorophenyl)methoxy]-3-nitrobenzoic acid
CID 18914208
3-chloro-4-(5-fluoro-2-nitrophenoxy)benzoic acid
CID 62378183
4-(4-butylphenyl)-3-nitrobenzoic acid
CID 174456252
3-nitro-4-phenylbenzenecarbothioic S-acid
CID 19934654
3-tert-butyl-4-nitrobenzoic acid
CID 131376694
4-fluoro-1-(4-methylphenyl)-2-nitrobenzene
CID 67753587

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-nitrobenzoic acid?
The IUPAC name of 3-(4-fluorophenyl)-4-nitrobenzoic acid (CID 46313085) is 3-(4-fluorophenyl)-4-nitrobenzoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-4-nitrobenzoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])c(-c2ccc(F)cc2)c1.
What is the InChIKey of 3-(4-fluorophenyl)-4-nitrobenzoic acid?
The InChIKey is MDBBHOMTJBWOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FNO4/c14-10-4-1-8(2-5-10)11-7-9(13(16)17)3-6-12(11)15(18)19/h1-7H,(H,16,17).
What are the key properties of 3-(4-fluorophenyl)-4-nitrobenzoic acid?
3-(4-fluorophenyl)-4-nitrobenzoic acid has a molecular weight of 261.21 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-nitrobenzoic acid is sourced from PubChem (CID 46313085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).