2-amino-5-(4-chloro-2-iodoanilino)-4-fluorobenzoic acid

C13H9ClFIN2O2 — CID 107637840

IUPAC2-amino-5-(4-chloro-2-iodoanilino)-4-fluorobenzoic acid
SMILESNc1cc(F)c(Nc2ccc(Cl)cc2I)cc1C(=O)O
InChIInChI=1S/C13H9ClFIN2O2/c14-6-1-2-11(9(16)3-6)18-12-4-7(13(19)20)10(17)5-8(12)15/h1-5,18H,17H2,(H,19,20)
InChIKeyPPOYZMRKYUFOCF-UHFFFAOYSA-N
MW406.58 g/mol
LogP4.11
Rot. Bonds3

About 2-amino-5-(4-chloro-2-iodoanilino)-4-fluorobenzoic acid

2-amino-5-(4-chloro-2-iodoanilino)-4-fluorobenzoic acid (PubChem CID 107637840) has the molecular formula C13H9ClFIN2O2 and a molecular weight of 406.58 g/mol. Its IUPAC name is 2-amino-5-(4-chloro-2-iodoanilino)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-5-(4-chloro-2-iodoanilino)-4-fluorobenzoic acid
PubChem CID107637840
Molecular FormulaC13H9ClFIN2O2
Molecular Weight406.58 g/mol
Exact Mass405.94
IUPAC Name2-amino-5-(4-chloro-2-iodoanilino)-4-fluorobenzoic acid
SMILESNc1cc(F)c(Nc2ccc(Cl)cc2I)cc1C(=O)O
InChIInChI=1S/C13H9ClFIN2O2/c14-6-1-2-11(9(16)3-6)18-12-4-7(13(19)20)10(17)5-8(12)15/h1-5,18H,17H2,(H,19,20)
InChIKeyPPOYZMRKYUFOCF-UHFFFAOYSA-N
XLogP4.11
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.58
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-N-(4-chloro-2-iodophenyl)-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107634307
methyl 2-amino-5-(2,5-dichloroanilino)-4-fluorobenzoate
CID 63422352
methyl 2-amino-5-(2-chloro-4-iodoanilino)-4-fluorobenzoate
CID 107607620
2-amino-5-(4-chloro-2-iodoanilino)benzamide
CID 107637821
2-amino-N-(4-chloro-2-iodophenyl)-5-fluorobenzamide
CID 107624102
6-chloro-2-(4-chloro-2-iodoanilino)pyridine-3-carboxylic acid
CID 107636188
methyl 4-amino-3-(4-chloro-2-iodoanilino)benzoate
CID 107637828
2-amino-5-(2-bromo-4-cyanoanilino)-4-fluorobenzoic acid
CID 107793023
2-(2-amino-5-chloroanilino)benzoic acid
CID 59783721
2-anilinobenzoic acid;4-chloro-2-iodobenzoic acid
CID 70195825
4-amino-3-(4-chloro-2-iodoanilino)-N-methylbenzamide
CID 107634125
ethyl 5-amino-2-(4-chloro-2-iodoanilino)benzoate
CID 107637817

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-chloro-2-iodoanilino)-4-fluorobenzoic acid?
The IUPAC name of 2-amino-5-(4-chloro-2-iodoanilino)-4-fluorobenzoic acid (CID 107637840) is 2-amino-5-(4-chloro-2-iodoanilino)-4-fluorobenzoic acid.
What is the SMILES notation for 2-amino-5-(4-chloro-2-iodoanilino)-4-fluorobenzoic acid?
The canonical SMILES for 2-amino-5-(4-chloro-2-iodoanilino)-4-fluorobenzoic acid is Nc1cc(F)c(Nc2ccc(Cl)cc2I)cc1C(=O)O.
What is the InChIKey of 2-amino-5-(4-chloro-2-iodoanilino)-4-fluorobenzoic acid?
The InChIKey is PPOYZMRKYUFOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFIN2O2/c14-6-1-2-11(9(16)3-6)18-12-4-7(13(19)20)10(17)5-8(12)15/h1-5,18H,17H2,(H,19,20).
What are the key properties of 2-amino-5-(4-chloro-2-iodoanilino)-4-fluorobenzoic acid?
2-amino-5-(4-chloro-2-iodoanilino)-4-fluorobenzoic acid has a molecular weight of 406.58 g/mol, XLogP of 4.11, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-chloro-2-iodoanilino)-4-fluorobenzoic acid is sourced from PubChem (CID 107637840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).