3-[2,2-difluoroethyl(methyl)amino]propanoic acid

C6H11F2NO2 — CID 60986780

IUPAC3-[2,2-difluoroethyl(methyl)amino]propanoic acid
SMILESCN(CCC(=O)O)CC(F)F
InChIInChI=1S/C6H11F2NO2/c1-9(4-5(7)8)3-2-6(10)11/h5H,2-4H2,1H3,(H,10,11)
InChIKeyAUDXYTYCZMBDAD-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.66
Rot. Bonds5

About 3-[2,2-difluoroethyl(methyl)amino]propanoic acid

3-[2,2-difluoroethyl(methyl)amino]propanoic acid (PubChem CID 60986780) has the molecular formula C6H11F2NO2 and a molecular weight of 167.16 g/mol. Its IUPAC name is 3-[2,2-difluoroethyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2,2-difluoroethyl(methyl)amino]propanoic acid
PubChem CID60986780
Molecular FormulaC6H11F2NO2
Molecular Weight167.16 g/mol
Exact Mass167.08
IUPAC Name3-[2,2-difluoroethyl(methyl)amino]propanoic acid
SMILESCN(CCC(=O)O)CC(F)F
InChIInChI=1S/C6H11F2NO2/c1-9(4-5(7)8)3-2-6(10)11/h5H,2-4H2,1H3,(H,10,11)
InChIKeyAUDXYTYCZMBDAD-UHFFFAOYSA-N
XLogP0.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(Dimethylamino)propanoic acid
CID 239828
N,N-Diethyl-beta-alanine
CID 247454
N,N-diethyl-beta-alanine hydrochloride
CID 3084241
3-(Dipropylamino)propanoic acid
CID 351690
Methylbetaine
CID 192884
3-[Ethyl(methyl)amino]propanoic acid hydrochloride
CID 44118490
1-(2,2,2-Trifluoroethyl)azetidine-3-carboxylic acid
CID 64260693
3-(Diethylamino)-2-fluoropropanoic acid hydrochloride
CID 71755875
N-(2-carboxyethyl)-N-methyl-beta-alanine
CID 13451325
3-[Bis(trifluoromethyl)amino] propionic acid
CID 57920862
3-(Methyl(propyl)amino)propanoic acid hydrochloride
CID 50988219
3-((2-Carboxyethyl)(methyl)amino)propanoic acid hydrochloride
CID 117587749

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-difluoroethyl(methyl)amino]propanoic acid?
The IUPAC name of 3-[2,2-difluoroethyl(methyl)amino]propanoic acid (CID 60986780) is 3-[2,2-difluoroethyl(methyl)amino]propanoic acid.
What is the SMILES notation for 3-[2,2-difluoroethyl(methyl)amino]propanoic acid?
The canonical SMILES for 3-[2,2-difluoroethyl(methyl)amino]propanoic acid is CN(CCC(=O)O)CC(F)F.
What is the InChIKey of 3-[2,2-difluoroethyl(methyl)amino]propanoic acid?
The InChIKey is AUDXYTYCZMBDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2NO2/c1-9(4-5(7)8)3-2-6(10)11/h5H,2-4H2,1H3,(H,10,11).
What are the key properties of 3-[2,2-difluoroethyl(methyl)amino]propanoic acid?
3-[2,2-difluoroethyl(methyl)amino]propanoic acid has a molecular weight of 167.16 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoroethyl(methyl)amino]propanoic acid is sourced from PubChem (CID 60986780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).