methyl 4-[(2-chloro-6-fluorophenyl)methylamino]-4-oxobutanoate

C12H13ClFNO3 — CID 94698209

IUPACmethyl 4-[(2-chloro-6-fluorophenyl)methylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NCc1c(F)cccc1Cl
InChIInChI=1S/C12H13ClFNO3/c1-18-12(17)6-5-11(16)15-7-8-9(13)3-2-4-10(8)14/h2-4H,5-7H2,1H3,(H,15,16)
InChIKeyWQDDENOIQGXZRL-UHFFFAOYSA-N
MW273.69 g/mol
LogP2.05
Rot. Bonds5

About methyl 4-[(2-chloro-6-fluorophenyl)methylamino]-4-oxobutanoate

methyl 4-[(2-chloro-6-fluorophenyl)methylamino]-4-oxobutanoate (PubChem CID 94698209) has the molecular formula C12H13ClFNO3 and a molecular weight of 273.69 g/mol. Its IUPAC name is methyl 4-[(2-chloro-6-fluorophenyl)methylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(2-chloro-6-fluorophenyl)methylamino]-4-oxobutanoate
PubChem CID94698209
Molecular FormulaC12H13ClFNO3
Molecular Weight273.69 g/mol
Exact Mass273.06
IUPAC Namemethyl 4-[(2-chloro-6-fluorophenyl)methylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NCc1c(F)cccc1Cl
InChIInChI=1S/C12H13ClFNO3/c1-18-12(17)6-5-11(16)15-7-8-9(13)3-2-4-10(8)14/h2-4H,5-7H2,1H3,(H,15,16)
InChIKeyWQDDENOIQGXZRL-UHFFFAOYSA-N
XLogP2.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.69
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 94688694
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N-[(2-chloro-6-fluorophenyl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
CID 74234343
2-[(2-chloro-6-fluorophenyl)methylamino]-N-(2-methoxyethyl)acetamide
CID 112683507
N-[(2-chloro-6-fluorophenyl)methyl]benzamide
CID 68650924
4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]benzamide
CID 2804312
methyl 6-(2,6-dichlorophenyl)-4-oxohexanoate
CID 107902610
5-amino-N-[(2-chloro-6-methoxyphenyl)methyl]pentanamide
CID 103292504
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 2490465
methyl 4-[(2-chloro-6-fluorophenyl)methylamino]benzoate
CID 43087990
dimethyl 2-[(2-chloro-6-fluorophenyl)methyl]propanedioate
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N-[(2-chloro-6-fluorophenyl)methyl]-3-methoxy-5-methylthiophene-2-carboxamide
CID 77090847

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chloro-6-fluorophenyl)methylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[(2-chloro-6-fluorophenyl)methylamino]-4-oxobutanoate (CID 94698209) is methyl 4-[(2-chloro-6-fluorophenyl)methylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(2-chloro-6-fluorophenyl)methylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(2-chloro-6-fluorophenyl)methylamino]-4-oxobutanoate is COC(=O)CCC(=O)NCc1c(F)cccc1Cl.
What is the InChIKey of methyl 4-[(2-chloro-6-fluorophenyl)methylamino]-4-oxobutanoate?
The InChIKey is WQDDENOIQGXZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3/c1-18-12(17)6-5-11(16)15-7-8-9(13)3-2-4-10(8)14/h2-4H,5-7H2,1H3,(H,15,16).
What are the key properties of methyl 4-[(2-chloro-6-fluorophenyl)methylamino]-4-oxobutanoate?
methyl 4-[(2-chloro-6-fluorophenyl)methylamino]-4-oxobutanoate has a molecular weight of 273.69 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloro-6-fluorophenyl)methylamino]-4-oxobutanoate is sourced from PubChem (CID 94698209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).