methyl 4-[(3-chloro-4-fluorophenyl)methyl-methylamino]butanoate

C13H17ClFNO2 — CID 103040880

IUPACmethyl 4-[(3-chloro-4-fluorophenyl)methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFNO2/c1-16(7-3-4-13(17)18-2)9-10-5-6-12(15)11(14)8-10/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyXUWPFNKEERPGGF-UHFFFAOYSA-N
MW273.74 g/mol
LogP2.86
Rot. Bonds6

About methyl 4-[(3-chloro-4-fluorophenyl)methyl-methylamino]butanoate

methyl 4-[(3-chloro-4-fluorophenyl)methyl-methylamino]butanoate (PubChem CID 103040880) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.74 g/mol. Its IUPAC name is methyl 4-[(3-chloro-4-fluorophenyl)methyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-chloro-4-fluorophenyl)methyl-methylamino]butanoate
PubChem CID103040880
Molecular FormulaC13H17ClFNO2
Molecular Weight273.74 g/mol
Exact Mass273.09
IUPAC Namemethyl 4-[(3-chloro-4-fluorophenyl)methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFNO2/c1-16(7-3-4-13(17)18-2)9-10-5-6-12(15)11(14)8-10/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyXUWPFNKEERPGGF-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 methyl 4-[(3-chloro-4-fluorophenyl)methyl-methylamino]butanoate?
The IUPAC name of methyl 4-[(3-chloro-4-fluorophenyl)methyl-methylamino]butanoate (CID 103040880) is methyl 4-[(3-chloro-4-fluorophenyl)methyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(3-chloro-4-fluorophenyl)methyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[(3-chloro-4-fluorophenyl)methyl-methylamino]butanoate is COC(=O)CCCN(C)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 4-[(3-chloro-4-fluorophenyl)methyl-methylamino]butanoate?
The InChIKey is XUWPFNKEERPGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2/c1-16(7-3-4-13(17)18-2)9-10-5-6-12(15)11(14)8-10/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of methyl 4-[(3-chloro-4-fluorophenyl)methyl-methylamino]butanoate?
methyl 4-[(3-chloro-4-fluorophenyl)methyl-methylamino]butanoate 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 methyl 4-[(3-chloro-4-fluorophenyl)methyl-methylamino]butanoate is sourced from PubChem (CID 103040880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).