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

C13H17BrFNO2 — CID 61066834

IUPACmethyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H17BrFNO2/c1-9(13(17)18-3)7-16(2)8-10-4-5-12(15)11(14)6-10/h4-6,9H,7-8H2,1-3H3
InChIKeyRABYYAHIPKWTNQ-UHFFFAOYSA-N
MW318.19 g/mol
LogP2.83
Rot. Bonds5

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

methyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]-2-methylpropanoate (PubChem CID 61066834) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is methyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]-2-methylpropanoate
PubChem CID61066834
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Namemethyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H17BrFNO2/c1-9(13(17)18-3)7-16(2)8-10-4-5-12(15)11(14)6-10/h4-6,9H,7-8H2,1-3H3
InChIKeyRABYYAHIPKWTNQ-UHFFFAOYSA-N
XLogP2.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]-2-methylpropanoate (CID 61066834) is methyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)Cc1ccc(F)c(Br)c1.
What is the InChIKey of methyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]-2-methylpropanoate?
The InChIKey is RABYYAHIPKWTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-9(13(17)18-3)7-16(2)8-10-4-5-12(15)11(14)6-10/h4-6,9H,7-8H2,1-3H3.
What are the key properties of methyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]-2-methylpropanoate?
methyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]-2-methylpropanoate has a molecular weight of 318.19 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]-2-methylpropanoate is sourced from PubChem (CID 61066834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).