2-[(2,6-difluorophenyl)methyl-methylamino]butanoic acid

C12H15F2NO2 — CID 65068207

IUPAC2-[(2,6-difluorophenyl)methyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)Cc1c(F)cccc1F
InChIInChI=1S/C12H15F2NO2/c1-3-11(12(16)17)15(2)7-8-9(13)5-4-6-10(8)14/h4-6,11H,3,7H2,1-2H3,(H,16,17)
InChIKeyJHEVPEPFOBDYHK-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.26
Rot. Bonds5

About 2-[(2,6-difluorophenyl)methyl-methylamino]butanoic acid

2-[(2,6-difluorophenyl)methyl-methylamino]butanoic acid (PubChem CID 65068207) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 2-[(2,6-difluorophenyl)methyl-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[(2,6-difluorophenyl)methyl-methylamino]butanoic acid
PubChem CID65068207
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name2-[(2,6-difluorophenyl)methyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)Cc1c(F)cccc1F
InChIInChI=1S/C12H15F2NO2/c1-3-11(12(16)17)15(2)7-8-9(13)5-4-6-10(8)14/h4-6,11H,3,7H2,1-2H3,(H,16,17)
InChIKeyJHEVPEPFOBDYHK-UHFFFAOYSA-N
XLogP2.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(2,6-difluorophenyl)methyl-ethylamino]butanoic acid
CID 124623073
2-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 107118791
2-[(2,4-dihydroxyphenyl)methyl-methylamino]butanoic acid
CID 65067634
2-[furan-2-ylmethyl(methyl)amino]butanoic acid
CID 43809005
(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid
CID 125443485
N-[(2,6-difluorophenyl)methyl]-N-methylacetamide
CID 166206862
2-[(2-fluorophenyl)methyl-methylamino]-3-methoxypropanoic acid
CID 103224583
(2R)-2-[(4-tert-butyl-2-hydroxyphenyl)methyl-methylamino]butanoic acid
CID 167862524
2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid
CID 62984247
2-(3-fluoro-4-hydroxy-N-methylanilino)butanoic acid
CID 68527520
(2S)-2-[methyl-[(4-methylsulfonylphenyl)methyl]amino]butanoic acid
CID 125118009
2-[(4-acetamidophenyl)methyl-methylamino]butanoic acid
CID 65068255

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorophenyl)methyl-methylamino]butanoic acid?
The IUPAC name of 2-[(2,6-difluorophenyl)methyl-methylamino]butanoic acid (CID 65068207) is 2-[(2,6-difluorophenyl)methyl-methylamino]butanoic acid.
What is the SMILES notation for 2-[(2,6-difluorophenyl)methyl-methylamino]butanoic acid?
The canonical SMILES for 2-[(2,6-difluorophenyl)methyl-methylamino]butanoic acid is CCC(C(=O)O)N(C)Cc1c(F)cccc1F.
What is the InChIKey of 2-[(2,6-difluorophenyl)methyl-methylamino]butanoic acid?
The InChIKey is JHEVPEPFOBDYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-3-11(12(16)17)15(2)7-8-9(13)5-4-6-10(8)14/h4-6,11H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2,6-difluorophenyl)methyl-methylamino]butanoic acid?
2-[(2,6-difluorophenyl)methyl-methylamino]butanoic acid has a molecular weight of 243.25 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluorophenyl)methyl-methylamino]butanoic acid is sourced from PubChem (CID 65068207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).