methyl 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzoate

C14H11Cl2FN2O2 — CID 107577624

IUPACmethyl 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzoate
SMILESCOC(=O)c1cc(Nc2cc(Cl)c(F)c(Cl)c2)ccc1N
InChIInChI=1S/C14H11Cl2FN2O2/c1-21-14(20)9-4-7(2-3-12(9)18)19-8-5-10(15)13(17)11(16)6-8/h2-6,19H,18H2,1H3
InChIKeyYZXYVYZUZAEUPY-UHFFFAOYSA-N
MW329.16 g/mol
LogP4.24
Rot. Bonds3

About methyl 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzoate

methyl 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzoate (PubChem CID 107577624) has the molecular formula C14H11Cl2FN2O2 and a molecular weight of 329.16 g/mol. Its IUPAC name is methyl 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzoate
PubChem CID107577624
Molecular FormulaC14H11Cl2FN2O2
Molecular Weight329.16 g/mol
Exact Mass328.02
IUPAC Namemethyl 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzoate
SMILESCOC(=O)c1cc(Nc2cc(Cl)c(F)c(Cl)c2)ccc1N
InChIInChI=1S/C14H11Cl2FN2O2/c1-21-14(20)9-4-7(2-3-12(9)18)19-8-5-10(15)13(17)11(16)6-8/h2-6,19H,18H2,1H3
InChIKeyYZXYVYZUZAEUPY-UHFFFAOYSA-N
XLogP4.24
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.16
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze methyl 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzoate 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

methyl 2-amino-5-(3,4-difluoroanilino)benzoate
CID 61307073
methyl 2-amino-5-(3-fluoro-4-methylanilino)benzoate
CID 61306389
methyl 2-amino-5-(3-cyano-4-fluoroanilino)benzoate
CID 62316704
ethyl 2-amino-5-(4-chloro-3-fluoroanilino)benzoate
CID 63423525
1-[2-amino-5-(3-chloro-4-fluoroanilino)phenyl]ethanone
CID 104612312
methyl 2-amino-5-(3-iodoanilino)benzoate
CID 63425538
methyl 2-amino-5-(4-bromo-2,3-dichloroanilino)benzoate
CID 107792948
methyl 2-amino-5-(4-propylanilino)benzoate
CID 63425762
methyl 2-amino-5-(2,4,6-trimethylanilino)benzoate
CID 63422225
methyl 2-amino-5-(2-methylsulfanylanilino)benzoate
CID 107645816
methyl 2-amino-5-(3-chloro-2-fluorophenoxy)benzoate
CID 116689734
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzoate?
The IUPAC name of methyl 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzoate (CID 107577624) is methyl 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzoate.
What is the SMILES notation for methyl 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzoate?
The canonical SMILES for methyl 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzoate is COC(=O)c1cc(Nc2cc(Cl)c(F)c(Cl)c2)ccc1N.
What is the InChIKey of methyl 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzoate?
The InChIKey is YZXYVYZUZAEUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2FN2O2/c1-21-14(20)9-4-7(2-3-12(9)18)19-8-5-10(15)13(17)11(16)6-8/h2-6,19H,18H2,1H3.
What are the key properties of methyl 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzoate?
methyl 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzoate has a molecular weight of 329.16 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzoate is sourced from PubChem (CID 107577624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).