methyl 4-chloro-3-[(3-chloro-5-fluorophenyl)methylamino]benzoate

C15H12Cl2FNO2 — CID 114452449

IUPACmethyl 4-chloro-3-[(3-chloro-5-fluorophenyl)methylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NCc2cc(F)cc(Cl)c2)c1
InChIInChI=1S/C15H12Cl2FNO2/c1-21-15(20)10-2-3-13(17)14(6-10)19-8-9-4-11(16)7-12(18)5-9/h2-7,19H,8H2,1H3
InChIKeyUMSHFMWFORQMKM-UHFFFAOYSA-N
MW328.17 g/mol
LogP4.53
Rot. Bonds4

About methyl 4-chloro-3-[(3-chloro-5-fluorophenyl)methylamino]benzoate

methyl 4-chloro-3-[(3-chloro-5-fluorophenyl)methylamino]benzoate (PubChem CID 114452449) has the molecular formula C15H12Cl2FNO2 and a molecular weight of 328.17 g/mol. Its IUPAC name is methyl 4-chloro-3-[(3-chloro-5-fluorophenyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(3-chloro-5-fluorophenyl)methylamino]benzoate
PubChem CID114452449
Molecular FormulaC15H12Cl2FNO2
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Namemethyl 4-chloro-3-[(3-chloro-5-fluorophenyl)methylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NCc2cc(F)cc(Cl)c2)c1
InChIInChI=1S/C15H12Cl2FNO2/c1-21-15(20)10-2-3-13(17)14(6-10)19-8-9-4-11(16)7-12(18)5-9/h2-7,19H,8H2,1H3
InChIKeyUMSHFMWFORQMKM-UHFFFAOYSA-N
XLogP4.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-chloro-3-[(3-chloro-5-fluorophenyl)methylamino]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-[(3-chloro-5-fluorophenyl)methylamino]-4-methylbenzoate
CID 114452355
methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-4-chlorobenzoate
CID 43714769
methyl 4-chloro-3-[(2,5-difluorophenyl)methylamino]benzoate
CID 43714708
methyl 4-chloro-3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate
CID 107685484
methyl 4-chloro-3-[(2-chloropyrimidin-5-yl)methylamino]benzoate
CID 156753170
methyl 4-chloro-3-[(3,4-dimethylphenyl)methylamino]benzoate
CID 43784636
3-[(3-chloro-5-fluorophenyl)methylamino]-4-fluorobenzamide
CID 114452430
methyl 3-[(3-bromo-4-methylphenyl)methylamino]-4-chlorobenzoate
CID 105401244
methyl 3-bromo-4-[(2-chloro-5-fluoroanilino)methyl]benzoate
CID 107528340
2,5-dichloro-N-[(3,5-difluorophenyl)methyl]aniline
CID 105402904
methyl 4-chloro-3-[(2,5-dimethylphenyl)methylamino]benzoate
CID 63441956
methyl 6-[(2-chloro-5-fluoroanilino)methyl]pyridine-3-carboxylate
CID 107528321

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(3-chloro-5-fluorophenyl)methylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[(3-chloro-5-fluorophenyl)methylamino]benzoate (CID 114452449) is methyl 4-chloro-3-[(3-chloro-5-fluorophenyl)methylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(3-chloro-5-fluorophenyl)methylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(3-chloro-5-fluorophenyl)methylamino]benzoate is COC(=O)c1ccc(Cl)c(NCc2cc(F)cc(Cl)c2)c1.
What is the InChIKey of methyl 4-chloro-3-[(3-chloro-5-fluorophenyl)methylamino]benzoate?
The InChIKey is UMSHFMWFORQMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2FNO2/c1-21-15(20)10-2-3-13(17)14(6-10)19-8-9-4-11(16)7-12(18)5-9/h2-7,19H,8H2,1H3.
What are the key properties of methyl 4-chloro-3-[(3-chloro-5-fluorophenyl)methylamino]benzoate?
methyl 4-chloro-3-[(3-chloro-5-fluorophenyl)methylamino]benzoate has a molecular weight of 328.17 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[(3-chloro-5-fluorophenyl)methylamino]benzoate is sourced from PubChem (CID 114452449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).