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

C13H17BrFNO2 — CID 62011460

IUPACethyl 3-[(4-bromo-2-fluorophenyl)methyl-methylamino]propanoate
SMILESCCOC(=O)CCN(C)Cc1ccc(Br)cc1F
InChIInChI=1S/C13H17BrFNO2/c1-3-18-13(17)6-7-16(2)9-10-4-5-11(14)8-12(10)15/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyLHZUVWREYYCXOE-UHFFFAOYSA-N
MW318.19 g/mol
LogP2.97
Rot. Bonds6

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

ethyl 3-[(4-bromo-2-fluorophenyl)methyl-methylamino]propanoate (PubChem CID 62011460) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is ethyl 3-[(4-bromo-2-fluorophenyl)methyl-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-bromo-2-fluorophenyl)methyl-methylamino]propanoate
PubChem CID62011460
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Nameethyl 3-[(4-bromo-2-fluorophenyl)methyl-methylamino]propanoate
SMILESCCOC(=O)CCN(C)Cc1ccc(Br)cc1F
InChIInChI=1S/C13H17BrFNO2/c1-3-18-13(17)6-7-16(2)9-10-4-5-11(14)8-12(10)15/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyLHZUVWREYYCXOE-UHFFFAOYSA-N
XLogP2.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-bromo-2-fluorophenyl)methyl-methylamino]propanoate?
The IUPAC name of ethyl 3-[(4-bromo-2-fluorophenyl)methyl-methylamino]propanoate (CID 62011460) is ethyl 3-[(4-bromo-2-fluorophenyl)methyl-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[(4-bromo-2-fluorophenyl)methyl-methylamino]propanoate?
The canonical SMILES for ethyl 3-[(4-bromo-2-fluorophenyl)methyl-methylamino]propanoate is CCOC(=O)CCN(C)Cc1ccc(Br)cc1F.
What is the InChIKey of ethyl 3-[(4-bromo-2-fluorophenyl)methyl-methylamino]propanoate?
The InChIKey is LHZUVWREYYCXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-3-18-13(17)6-7-16(2)9-10-4-5-11(14)8-12(10)15/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of ethyl 3-[(4-bromo-2-fluorophenyl)methyl-methylamino]propanoate?
ethyl 3-[(4-bromo-2-fluorophenyl)methyl-methylamino]propanoate has a molecular weight of 318.19 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-bromo-2-fluorophenyl)methyl-methylamino]propanoate is sourced from PubChem (CID 62011460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).