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

C16H15ClFNO2 — CID 62537765

IUPACmethyl 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C16H15ClFNO2/c1-21-16(20)13-5-2-11(3-6-13)9-19-10-12-4-7-15(18)14(17)8-12/h2-8,19H,9-10H2,1H3
InChIKeyBGMJSFRKHFELOM-UHFFFAOYSA-N
MW307.75 g/mol
LogP3.56
Rot. Bonds5

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

methyl 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]benzoate (PubChem CID 62537765) has the molecular formula C16H15ClFNO2 and a molecular weight of 307.75 g/mol. Its IUPAC name is methyl 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]benzoate
PubChem CID62537765
Molecular FormulaC16H15ClFNO2
Molecular Weight307.75 g/mol
Exact Mass307.08
IUPAC Namemethyl 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C16H15ClFNO2/c1-21-16(20)13-5-2-11(3-6-13)9-19-10-12-4-7-15(18)14(17)8-12/h2-8,19H,9-10H2,1H3
InChIKeyBGMJSFRKHFELOM-UHFFFAOYSA-N
XLogP3.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-[[(3-chloro-4-fluorophenyl)methylamino]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 4-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate
CID 43236065
methyl 4-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]benzoate
CID 4810749
N-[(3-chloro-4-fluorophenyl)methyl]ethanamine
CID 62538918
3-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-4-fluorobenzoic acid
CID 106468572
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-chloro-4-methoxyphenyl)methanamine
CID 65021339
3-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-4-fluorobenzamide
CID 62537793
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine
CID 60615931
N-[(3-chloro-4-fluorophenyl)methyl]-4-ethylbenzamide
CID 71822306
3-chloro-4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]benzamide
CID 102664463
methyl 4-[(naphthalen-2-ylmethylamino)methyl]benzoate
CID 11573081
N-[(3-chloro-4-fluorophenyl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 62538091
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]benzoate (CID 62537765) is methyl 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]benzoate is COC(=O)c1ccc(CNCc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of methyl 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]benzoate?
The InChIKey is BGMJSFRKHFELOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO2/c1-21-16(20)13-5-2-11(3-6-13)9-19-10-12-4-7-15(18)14(17)8-12/h2-8,19H,9-10H2,1H3.
What are the key properties of methyl 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]benzoate?
methyl 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]benzoate has a molecular weight of 307.75 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]benzoate is sourced from PubChem (CID 62537765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).