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

C12H15ClFNO2 — CID 39360504

IUPAC4-[(2-chloro-6-fluorophenyl)methyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)Cc1c(F)cccc1Cl
InChIInChI=1S/C12H15ClFNO2/c1-15(7-3-6-12(16)17)8-9-10(13)4-2-5-11(9)14/h2,4-5H,3,6-8H2,1H3,(H,16,17)
InChIKeyOEINDLYAEOQXFB-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.78
Rot. Bonds6

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

4-[(2-chloro-6-fluorophenyl)methyl-methylamino]butanoic acid (PubChem CID 39360504) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl-methylamino]butanoic acid
PubChem CID39360504
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)Cc1c(F)cccc1Cl
InChIInChI=1S/C12H15ClFNO2/c1-15(7-3-6-12(16)17)8-9-10(13)4-2-5-11(9)14/h2,4-5H,3,6-8H2,1H3,(H,16,17)
InChIKeyOEINDLYAEOQXFB-UHFFFAOYSA-N
XLogP2.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl-methylamino]butanoic acid?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl-methylamino]butanoic acid (CID 39360504) is 4-[(2-chloro-6-fluorophenyl)methyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl-methylamino]butanoic acid is CN(CCCC(=O)O)Cc1c(F)cccc1Cl.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl-methylamino]butanoic acid?
The InChIKey is OEINDLYAEOQXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-15(7-3-6-12(16)17)8-9-10(13)4-2-5-11(9)14/h2,4-5H,3,6-8H2,1H3,(H,16,17).
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl-methylamino]butanoic acid?
4-[(2-chloro-6-fluorophenyl)methyl-methylamino]butanoic acid has a molecular weight of 259.71 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl-methylamino]butanoic acid is sourced from PubChem (CID 39360504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).