4-(5-chloro-2-nitroanilino)-3-fluorobenzoic acid

C13H8ClFN2O4 — CID 115469376

IUPAC4-(5-chloro-2-nitroanilino)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(Nc2cc(Cl)ccc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H8ClFN2O4/c14-8-2-4-12(17(20)21)11(6-8)16-10-3-1-7(13(18)19)5-9(10)15/h1-6,16H,(H,18,19)
InChIKeyWAMYRRFLPFTMQS-UHFFFAOYSA-N
MW310.67 g/mol
LogP3.83
Rot. Bonds4

About 4-(5-chloro-2-nitroanilino)-3-fluorobenzoic acid

4-(5-chloro-2-nitroanilino)-3-fluorobenzoic acid (PubChem CID 115469376) has the molecular formula C13H8ClFN2O4 and a molecular weight of 310.67 g/mol. Its IUPAC name is 4-(5-chloro-2-nitroanilino)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(5-chloro-2-nitroanilino)-3-fluorobenzoic acid
PubChem CID115469376
Molecular FormulaC13H8ClFN2O4
Molecular Weight310.67 g/mol
Exact Mass310.02
IUPAC Name4-(5-chloro-2-nitroanilino)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(Nc2cc(Cl)ccc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H8ClFN2O4/c14-8-2-4-12(17(20)21)11(6-8)16-10-3-1-7(13(18)19)5-9(10)15/h1-6,16H,(H,18,19)
InChIKeyWAMYRRFLPFTMQS-UHFFFAOYSA-N
XLogP3.83
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.67
LogP ≤ 53.83
H-Bond Donors ≤ 52
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'}

Analyze 4-(5-chloro-2-nitroanilino)-3-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,4-dichloroanilino)-3-nitrobenzoic acid
CID 30053169
4-(4-chloro-2-iodoanilino)-3-nitrobenzoic acid
CID 107636167
3-(2-chloro-4-iodoanilino)-4-nitrobenzoic acid
CID 107607022
3-(4-bromo-3-fluoroanilino)-4-nitrobenzoic acid
CID 82769588
4-(4-chloro-2-fluorophenyl)-3-nitrobenzoic acid
CID 115512561
4-(2-chloroanilino)-3-fluorobenzoic acid
CID 82304224
N-[4-(5-chloro-2-nitroanilino)phenyl]acetamide
CID 71236809
3-(4-methylanilino)-4-nitrobenzoic acid
CID 82784566
4-nitro-3-(4-propan-2-ylanilino)benzoic acid
CID 155290351
2-(4-chloro-2-nitroanilino)-5-fluorobenzoic acid
CID 139392419
4-(3-chloro-4-fluoroanilino)-3-fluorobenzoic acid
CID 55108022
3-(2-bromoanilino)-4-nitrobenzoic acid
CID 82784705

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-nitroanilino)-3-fluorobenzoic acid?
The IUPAC name of 4-(5-chloro-2-nitroanilino)-3-fluorobenzoic acid (CID 115469376) is 4-(5-chloro-2-nitroanilino)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(5-chloro-2-nitroanilino)-3-fluorobenzoic acid?
The canonical SMILES for 4-(5-chloro-2-nitroanilino)-3-fluorobenzoic acid is O=C(O)c1ccc(Nc2cc(Cl)ccc2[N+](=O)[O-])c(F)c1.
What is the InChIKey of 4-(5-chloro-2-nitroanilino)-3-fluorobenzoic acid?
The InChIKey is WAMYRRFLPFTMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2O4/c14-8-2-4-12(17(20)21)11(6-8)16-10-3-1-7(13(18)19)5-9(10)15/h1-6,16H,(H,18,19).
What are the key properties of 4-(5-chloro-2-nitroanilino)-3-fluorobenzoic acid?
4-(5-chloro-2-nitroanilino)-3-fluorobenzoic acid has a molecular weight of 310.67 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-nitroanilino)-3-fluorobenzoic acid is sourced from PubChem (CID 115469376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).