methyl 2-[(2-chloro-4,6-difluoroanilino)methyl]benzoate

C15H12ClF2NO2 — CID 83074169

IUPACmethyl 2-[(2-chloro-4,6-difluoroanilino)methyl]benzoate
SMILESCOC(=O)c1ccccc1CNc1c(F)cc(F)cc1Cl
InChIInChI=1S/C15H12ClF2NO2/c1-21-15(20)11-5-3-2-4-9(11)8-19-14-12(16)6-10(17)7-13(14)18/h2-7,19H,8H2,1H3
InChIKeyVXYOHNGSMXHAQK-UHFFFAOYSA-N
MW311.72 g/mol
LogP4.02
Rot. Bonds4

About methyl 2-[(2-chloro-4,6-difluoroanilino)methyl]benzoate

methyl 2-[(2-chloro-4,6-difluoroanilino)methyl]benzoate (PubChem CID 83074169) has the molecular formula C15H12ClF2NO2 and a molecular weight of 311.72 g/mol. Its IUPAC name is methyl 2-[(2-chloro-4,6-difluoroanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2-chloro-4,6-difluoroanilino)methyl]benzoate
PubChem CID83074169
Molecular FormulaC15H12ClF2NO2
Molecular Weight311.72 g/mol
Exact Mass311.05
IUPAC Namemethyl 2-[(2-chloro-4,6-difluoroanilino)methyl]benzoate
SMILESCOC(=O)c1ccccc1CNc1c(F)cc(F)cc1Cl
InChIInChI=1S/C15H12ClF2NO2/c1-21-15(20)11-5-3-2-4-9(11)8-19-14-12(16)6-10(17)7-13(14)18/h2-7,19H,8H2,1H3
InChIKeyVXYOHNGSMXHAQK-UHFFFAOYSA-N
XLogP4.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(2-chloro-4,6-difluoroanilino)methyl]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 3-[(2-chloro-4,6-difluoroanilino)methyl]furan-2-carboxylate
CID 83081479
2-chloro-N-[(2-ethoxyphenyl)methyl]-4,6-difluoroaniline
CID 83082100
methyl 2-[(4-chloro-3-methoxyanilino)methyl]benzoate
CID 107272147
methyl 2-[(2-fluoro-5-methylanilino)methyl]benzoate
CID 43772733
methyl 2-[(4-fluoro-3-methylanilino)methyl]benzoate
CID 62810538
methyl 2-[[4-chloro-2-fluoro-5-(1,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate
CID 175533578
methyl 2-[(2-bromo-5-fluoroanilino)methyl]benzoate
CID 107632975
methyl 2-[(4-bromo-2-chloroanilino)methyl]benzoate
CID 43774895
methyl 2-[(4-chloro-3-cyanoanilino)methyl]benzoate
CID 43781729
2-chloro-N-[(2,4-dimethylphenyl)methyl]-4,6-difluoroaniline
CID 83081787
methyl 2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
CID 114841534
methyl 2-[(3-chloro-5-fluorophenyl)methyl]benzoate
CID 91178796

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloro-4,6-difluoroanilino)methyl]benzoate?
The IUPAC name of methyl 2-[(2-chloro-4,6-difluoroanilino)methyl]benzoate (CID 83074169) is methyl 2-[(2-chloro-4,6-difluoroanilino)methyl]benzoate.
What is the SMILES notation for methyl 2-[(2-chloro-4,6-difluoroanilino)methyl]benzoate?
The canonical SMILES for methyl 2-[(2-chloro-4,6-difluoroanilino)methyl]benzoate is COC(=O)c1ccccc1CNc1c(F)cc(F)cc1Cl.
What is the InChIKey of methyl 2-[(2-chloro-4,6-difluoroanilino)methyl]benzoate?
The InChIKey is VXYOHNGSMXHAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2NO2/c1-21-15(20)11-5-3-2-4-9(11)8-19-14-12(16)6-10(17)7-13(14)18/h2-7,19H,8H2,1H3.
What are the key properties of methyl 2-[(2-chloro-4,6-difluoroanilino)methyl]benzoate?
methyl 2-[(2-chloro-4,6-difluoroanilino)methyl]benzoate has a molecular weight of 311.72 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloro-4,6-difluoroanilino)methyl]benzoate is sourced from PubChem (CID 83074169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).