methyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]propanoate

C12H15BrFNO2 — CID 62010691

IUPACmethyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C12H15BrFNO2/c1-15(6-5-12(16)17-2)8-9-3-4-11(14)10(13)7-9/h3-4,7H,5-6,8H2,1-2H3
InChIKeyQIQNAQQHNTXUCI-UHFFFAOYSA-N
MW304.16 g/mol
LogP2.58
Rot. Bonds5

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

methyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]propanoate (PubChem CID 62010691) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is methyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]propanoate
PubChem CID62010691
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Namemethyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C12H15BrFNO2/c1-15(6-5-12(16)17-2)8-9-3-4-11(14)10(13)7-9/h3-4,7H,5-6,8H2,1-2H3
InChIKeyQIQNAQQHNTXUCI-UHFFFAOYSA-N
XLogP2.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 52.58
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]propanoate?
The IUPAC name of methyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]propanoate (CID 62010691) is methyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]propanoate is COC(=O)CCN(C)Cc1ccc(F)c(Br)c1.
What is the InChIKey of methyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]propanoate?
The InChIKey is QIQNAQQHNTXUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-15(6-5-12(16)17-2)8-9-3-4-11(14)10(13)7-9/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of methyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]propanoate?
methyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]propanoate has a molecular weight of 304.16 g/mol, XLogP of 2.58, 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]propanoate is sourced from PubChem (CID 62010691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).