methyl 5-amino-3-chloro-2-(5-fluoro-2-methylanilino)benzoate

C15H14ClFN2O2 — CID 107193292

IUPACmethyl 5-amino-3-chloro-2-(5-fluoro-2-methylanilino)benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1Nc1cc(F)ccc1C
InChIInChI=1S/C15H14ClFN2O2/c1-8-3-4-9(17)5-13(8)19-14-11(15(20)21-2)6-10(18)7-12(14)16/h3-7,19H,18H2,1-2H3
InChIKeyLBXZKCKDCZSVAI-UHFFFAOYSA-N
MW308.74 g/mol
LogP3.90
Rot. Bonds3

About methyl 5-amino-3-chloro-2-(5-fluoro-2-methylanilino)benzoate

methyl 5-amino-3-chloro-2-(5-fluoro-2-methylanilino)benzoate (PubChem CID 107193292) has the molecular formula C15H14ClFN2O2 and a molecular weight of 308.74 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-(5-fluoro-2-methylanilino)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-(5-fluoro-2-methylanilino)benzoate
PubChem CID107193292
Molecular FormulaC15H14ClFN2O2
Molecular Weight308.74 g/mol
Exact Mass308.07
IUPAC Namemethyl 5-amino-3-chloro-2-(5-fluoro-2-methylanilino)benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1Nc1cc(F)ccc1C
InChIInChI=1S/C15H14ClFN2O2/c1-8-3-4-9(17)5-13(8)19-14-11(15(20)21-2)6-10(18)7-12(14)16/h3-7,19H,18H2,1-2H3
InChIKeyLBXZKCKDCZSVAI-UHFFFAOYSA-N
XLogP3.90
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-amino-3-chloro-2-(5-fluoro-2-methylanilino)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 5-amino-3-chloro-2-(2,5-difluoroanilino)benzoate
CID 107192840
5-amino-3-chloro-2-(5-fluoro-2-methylanilino)benzoic acid
CID 107193296
methyl 5-amino-2-(5-bromo-2-methylanilino)-3-chlorobenzoate
CID 107194293
methyl 5-amino-3-chloro-2-(2-fluoro-6-methylanilino)benzoate
CID 107196864
5-amino-3-chloro-2-(4-fluoro-2-methylanilino)benzamide
CID 107193351
methyl 5-amino-3-chloro-2-(2,6-dichloroanilino)benzoate
CID 107196135
5-amino-3-chloro-2-(2-chloro-4-fluoroanilino)benzamide
CID 107192270
5-amino-2,3-dichloro-N-(5-fluoro-2-methylphenyl)benzamide
CID 107183212
methyl 5-amino-3-chloro-2-(4-fluoro-2-methylphenoxy)benzoate
CID 107198080
5-amino-2-(5-bromo-2-methylanilino)-3-chlorobenzoic acid
CID 107194297
methyl 5-amino-2-(4-fluoro-2-methylanilino)benzoate
CID 61306561
5-amino-2-(2-bromo-4-fluoroanilino)-3-chlorobenzoic acid
CID 107193652

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-(5-fluoro-2-methylanilino)benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-(5-fluoro-2-methylanilino)benzoate (CID 107193292) is methyl 5-amino-3-chloro-2-(5-fluoro-2-methylanilino)benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-(5-fluoro-2-methylanilino)benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-(5-fluoro-2-methylanilino)benzoate is COC(=O)c1cc(N)cc(Cl)c1Nc1cc(F)ccc1C.
What is the InChIKey of methyl 5-amino-3-chloro-2-(5-fluoro-2-methylanilino)benzoate?
The InChIKey is LBXZKCKDCZSVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O2/c1-8-3-4-9(17)5-13(8)19-14-11(15(20)21-2)6-10(18)7-12(14)16/h3-7,19H,18H2,1-2H3.
What are the key properties of methyl 5-amino-3-chloro-2-(5-fluoro-2-methylanilino)benzoate?
methyl 5-amino-3-chloro-2-(5-fluoro-2-methylanilino)benzoate has a molecular weight of 308.74 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-(5-fluoro-2-methylanilino)benzoate is sourced from PubChem (CID 107193292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).