methyl 2-chloro-3-[(4-chloro-3-fluorophenyl)methylamino]propanoate

C11H12Cl2FNO2 — CID 107887656

IUPACmethyl 2-chloro-3-[(4-chloro-3-fluorophenyl)methylamino]propanoate
SMILESCOC(=O)C(Cl)CNCc1ccc(Cl)c(F)c1
InChIInChI=1S/C11H12Cl2FNO2/c1-17-11(16)9(13)6-15-5-7-2-3-8(12)10(14)4-7/h2-4,9,15H,5-6H2,1H3
InChIKeyLVQXUSGYXVSKSB-UHFFFAOYSA-N
MW280.13 g/mol
LogP2.35
Rot. Bonds5

About methyl 2-chloro-3-[(4-chloro-3-fluorophenyl)methylamino]propanoate

methyl 2-chloro-3-[(4-chloro-3-fluorophenyl)methylamino]propanoate (PubChem CID 107887656) has the molecular formula C11H12Cl2FNO2 and a molecular weight of 280.13 g/mol. Its IUPAC name is methyl 2-chloro-3-[(4-chloro-3-fluorophenyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-[(4-chloro-3-fluorophenyl)methylamino]propanoate
PubChem CID107887656
Molecular FormulaC11H12Cl2FNO2
Molecular Weight280.13 g/mol
Exact Mass279.02
IUPAC Namemethyl 2-chloro-3-[(4-chloro-3-fluorophenyl)methylamino]propanoate
SMILESCOC(=O)C(Cl)CNCc1ccc(Cl)c(F)c1
InChIInChI=1S/C11H12Cl2FNO2/c1-17-11(16)9(13)6-15-5-7-2-3-8(12)10(14)4-7/h2-4,9,15H,5-6H2,1H3
InChIKeyLVQXUSGYXVSKSB-UHFFFAOYSA-N
XLogP2.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.13
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-3-[(4-methylphenyl)methylamino]propanoate
CID 103491747
methyl 2-chloro-3-[(4-iodophenyl)methylamino]propanoate
CID 103491622
methyl (2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 67966222
methyl 2-chloro-3-[(2-fluorophenyl)methylamino]propanoate
CID 103491904
5-[(4-chloro-3-fluorophenyl)methylamino]-4-methylpentan-2-ol
CID 111448821
methyl 2-chloro-3-[(2-chlorophenyl)methylamino]propanoate
CID 103491926
4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutan-1-amine
CID 107887465
methyl 2-chloro-3-[[2-(3,4-dichlorophenyl)acetyl]amino]propanoate
CID 103492991
methyl 2-chloro-3-(3-fluoro-4-methylphenyl)propanoate
CID 83194568
N-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588223
methyl 2-chloro-3-[(3-chloro-4-fluorobenzoyl)amino]propanoate
CID 103492768
methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate
CID 106699480

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-[(4-chloro-3-fluorophenyl)methylamino]propanoate?
The IUPAC name of methyl 2-chloro-3-[(4-chloro-3-fluorophenyl)methylamino]propanoate (CID 107887656) is methyl 2-chloro-3-[(4-chloro-3-fluorophenyl)methylamino]propanoate.
What is the SMILES notation for methyl 2-chloro-3-[(4-chloro-3-fluorophenyl)methylamino]propanoate?
The canonical SMILES for methyl 2-chloro-3-[(4-chloro-3-fluorophenyl)methylamino]propanoate is COC(=O)C(Cl)CNCc1ccc(Cl)c(F)c1.
What is the InChIKey of methyl 2-chloro-3-[(4-chloro-3-fluorophenyl)methylamino]propanoate?
The InChIKey is LVQXUSGYXVSKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2FNO2/c1-17-11(16)9(13)6-15-5-7-2-3-8(12)10(14)4-7/h2-4,9,15H,5-6H2,1H3.
What are the key properties of methyl 2-chloro-3-[(4-chloro-3-fluorophenyl)methylamino]propanoate?
methyl 2-chloro-3-[(4-chloro-3-fluorophenyl)methylamino]propanoate has a molecular weight of 280.13 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-[(4-chloro-3-fluorophenyl)methylamino]propanoate is sourced from PubChem (CID 107887656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).