ethyl 3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propanoate

C13H17ClFNO2 — CID 60647885

IUPACethyl 3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propanoate
SMILESCCOC(=O)CCN(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C13H17ClFNO2/c1-3-18-13(17)7-8-16(2)9-10-11(14)5-4-6-12(10)15/h4-6H,3,7-9H2,1-2H3
InChIKeyBAWZEKVJCDZBNF-UHFFFAOYSA-N
MW273.74 g/mol
LogP2.86
Rot. Bonds6

About ethyl 3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propanoate

ethyl 3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propanoate (PubChem CID 60647885) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.74 g/mol. Its IUPAC name is ethyl 3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propanoate
PubChem CID60647885
Molecular FormulaC13H17ClFNO2
Molecular Weight273.74 g/mol
Exact Mass273.09
IUPAC Nameethyl 3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propanoate
SMILESCCOC(=O)CCN(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C13H17ClFNO2/c1-3-18-13(17)7-8-16(2)9-10-11(14)5-4-6-12(10)15/h4-6H,3,7-9H2,1-2H3
InChIKeyBAWZEKVJCDZBNF-UHFFFAOYSA-N
XLogP2.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propanoate?
The IUPAC name of ethyl 3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propanoate (CID 60647885) is ethyl 3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propanoate?
The canonical SMILES for ethyl 3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propanoate is CCOC(=O)CCN(C)Cc1c(F)cccc1Cl.
What is the InChIKey of ethyl 3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propanoate?
The InChIKey is BAWZEKVJCDZBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2/c1-3-18-13(17)7-8-16(2)9-10-11(14)5-4-6-12(10)15/h4-6H,3,7-9H2,1-2H3.
What are the key properties of ethyl 3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propanoate?
ethyl 3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propanoate has a molecular weight of 273.74 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propanoate is sourced from PubChem (CID 60647885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).