methyl 4-[(2-chloro-4-fluorophenyl)methylamino]butanoate

C12H15ClFNO2 — CID 83321645

IUPACmethyl 4-[(2-chloro-4-fluorophenyl)methylamino]butanoate
SMILESCOC(=O)CCCNCc1ccc(F)cc1Cl
InChIInChI=1S/C12H15ClFNO2/c1-17-12(16)3-2-6-15-8-9-4-5-10(14)7-11(9)13/h4-5,7,15H,2-3,6,8H2,1H3
InChIKeyXNTJAUOBCQBHKP-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.52
Rot. Bonds6

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

methyl 4-[(2-chloro-4-fluorophenyl)methylamino]butanoate (PubChem CID 83321645) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is methyl 4-[(2-chloro-4-fluorophenyl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-chloro-4-fluorophenyl)methylamino]butanoate
PubChem CID83321645
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Namemethyl 4-[(2-chloro-4-fluorophenyl)methylamino]butanoate
SMILESCOC(=O)CCCNCc1ccc(F)cc1Cl
InChIInChI=1S/C12H15ClFNO2/c1-17-12(16)3-2-6-15-8-9-4-5-10(14)7-11(9)13/h4-5,7,15H,2-3,6,8H2,1H3
InChIKeyXNTJAUOBCQBHKP-UHFFFAOYSA-N
XLogP2.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-chloro-4-fluorophenyl)methylamino]acetate
CID 28567058
methyl 4-(2-chloro-4-fluoroanilino)butanoate
CID 43377980
N-[(2-chloro-4-fluorophenyl)methyl]-5-methoxypentan-1-amine
CID 103792840
4-[(2-chloro-5-fluorophenyl)methylamino]butanamide
CID 102615506
methyl 4-[(2,4-dimethylphenyl)methylamino]butanoate
CID 54920507
2-[(2-chloro-4-fluorophenyl)methylamino]-N-methylacetamide
CID 43214947
N-[(2-chloro-4-fluorophenyl)methyl]-7-methyloctan-1-amine
CID 103604958
4-[(2,4-difluorophenyl)methylamino]butanoic acid
CID 60782740
4-[(2-chloro-4-fluorophenyl)methylamino]butan-2-ol
CID 64913736
2-butoxy-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine
CID 61170307
methyl 3-[(2-chloro-4-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate
CID 78949288
methyl 4-(2,5-difluoroanilino)butanoate
CID 43377845

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chloro-4-fluorophenyl)methylamino]butanoate?
The IUPAC name of methyl 4-[(2-chloro-4-fluorophenyl)methylamino]butanoate (CID 83321645) is methyl 4-[(2-chloro-4-fluorophenyl)methylamino]butanoate.
What is the SMILES notation for methyl 4-[(2-chloro-4-fluorophenyl)methylamino]butanoate?
The canonical SMILES for methyl 4-[(2-chloro-4-fluorophenyl)methylamino]butanoate is COC(=O)CCCNCc1ccc(F)cc1Cl.
What is the InChIKey of methyl 4-[(2-chloro-4-fluorophenyl)methylamino]butanoate?
The InChIKey is XNTJAUOBCQBHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-17-12(16)3-2-6-15-8-9-4-5-10(14)7-11(9)13/h4-5,7,15H,2-3,6,8H2,1H3.
What are the key properties of methyl 4-[(2-chloro-4-fluorophenyl)methylamino]butanoate?
methyl 4-[(2-chloro-4-fluorophenyl)methylamino]butanoate has a molecular weight of 259.71 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloro-4-fluorophenyl)methylamino]butanoate is sourced from PubChem (CID 83321645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).