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

C12H15ClFNO2 — CID 55086733

IUPACmethyl 3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CNCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO2/c1-8(12(16)17-2)6-15-7-9-3-4-11(14)10(13)5-9/h3-5,8,15H,6-7H2,1-2H3
InChIKeyJUGQRBAPXUEHKS-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.38
Rot. Bonds5

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

methyl 3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylpropanoate (PubChem CID 55086733) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is methyl 3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylpropanoate
PubChem CID55086733
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Namemethyl 3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CNCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO2/c1-8(12(16)17-2)6-15-7-9-3-4-11(14)10(13)5-9/h3-5,8,15H,6-7H2,1-2H3
InChIKeyJUGQRBAPXUEHKS-UHFFFAOYSA-N
XLogP2.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylpropanoate (CID 55086733) is methyl 3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylpropanoate is COC(=O)C(C)CNCc1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylpropanoate?
The InChIKey is JUGQRBAPXUEHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-8(12(16)17-2)6-15-7-9-3-4-11(14)10(13)5-9/h3-5,8,15H,6-7H2,1-2H3.
What are the key properties of methyl 3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylpropanoate?
methyl 3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylpropanoate has a molecular weight of 259.71 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylpropanoate is sourced from PubChem (CID 55086733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).