ethyl 4-[(2,4-difluorophenyl)methyl-methylamino]-4-oxobutanoate

C14H17F2NO3 — CID 60725165

IUPACethyl 4-[(2,4-difluorophenyl)methyl-methylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(C)Cc1ccc(F)cc1F
InChIInChI=1S/C14H17F2NO3/c1-3-20-14(19)7-6-13(18)17(2)9-10-4-5-11(15)8-12(10)16/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyXWDRLOIWOWUVEQ-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.27
Rot. Bonds6

About ethyl 4-[(2,4-difluorophenyl)methyl-methylamino]-4-oxobutanoate

ethyl 4-[(2,4-difluorophenyl)methyl-methylamino]-4-oxobutanoate (PubChem CID 60725165) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is ethyl 4-[(2,4-difluorophenyl)methyl-methylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(2,4-difluorophenyl)methyl-methylamino]-4-oxobutanoate
PubChem CID60725165
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Nameethyl 4-[(2,4-difluorophenyl)methyl-methylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(C)Cc1ccc(F)cc1F
InChIInChI=1S/C14H17F2NO3/c1-3-20-14(19)7-6-13(18)17(2)9-10-4-5-11(15)8-12(10)16/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyXWDRLOIWOWUVEQ-UHFFFAOYSA-N
XLogP2.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,4-difluorophenyl)methyl-methylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[(2,4-difluorophenyl)methyl-methylamino]-4-oxobutanoate (CID 60725165) is ethyl 4-[(2,4-difluorophenyl)methyl-methylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[(2,4-difluorophenyl)methyl-methylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[(2,4-difluorophenyl)methyl-methylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(C)Cc1ccc(F)cc1F.
What is the InChIKey of ethyl 4-[(2,4-difluorophenyl)methyl-methylamino]-4-oxobutanoate?
The InChIKey is XWDRLOIWOWUVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-3-20-14(19)7-6-13(18)17(2)9-10-4-5-11(15)8-12(10)16/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of ethyl 4-[(2,4-difluorophenyl)methyl-methylamino]-4-oxobutanoate?
ethyl 4-[(2,4-difluorophenyl)methyl-methylamino]-4-oxobutanoate has a molecular weight of 285.29 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,4-difluorophenyl)methyl-methylamino]-4-oxobutanoate is sourced from PubChem (CID 60725165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).