3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,2-dimethylpropanoic acid

C9H17F2NO3 — CID 107480865

IUPAC3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CN(CCO)CC(F)F)C(=O)O
InChIInChI=1S/C9H17F2NO3/c1-9(2,8(14)15)6-12(3-4-13)5-7(10)11/h7,13H,3-6H2,1-2H3,(H,14,15)
InChIKeyKXZKZGNBFRWOHN-UHFFFAOYSA-N
MW225.23 g/mol
LogP0.66
Rot. Bonds7

About 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,2-dimethylpropanoic acid

3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,2-dimethylpropanoic acid (PubChem CID 107480865) has the molecular formula C9H17F2NO3 and a molecular weight of 225.23 g/mol. Its IUPAC name is 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,2-dimethylpropanoic acid
PubChem CID107480865
Molecular FormulaC9H17F2NO3
Molecular Weight225.23 g/mol
Exact Mass225.12
IUPAC Name3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CN(CCO)CC(F)F)C(=O)O
InChIInChI=1S/C9H17F2NO3/c1-9(2,8(14)15)6-12(3-4-13)5-7(10)11/h7,13H,3-6H2,1-2H3,(H,14,15)
InChIKeyKXZKZGNBFRWOHN-UHFFFAOYSA-N
XLogP0.66
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.23
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Butyl-(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate
CID 118062826
2-[Butyl(2-hydroxyethyl)amino]ethanol;2,2,3,3,3-pentafluoropropanoic acid
CID 173031629
2-[2-Hydroxyethyl(propyl)amino]ethanol;2,2,3,3,3-pentafluoropropanoic acid
CID 175209904
2-[Ethyl(2-hydroxyethyl)amino]ethanol;2,2,3,3,3-pentafluoropropanoic acid
CID 175214448
3-[Ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid
CID 54961981
3-[Tert-butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid
CID 54962328
2-Methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid
CID 55007408
3-[Ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-2-methylpropanoic acid
CID 55122718
3-[Methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid
CID 61490822
3-[Ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid
CID 61490868
3-[Methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid
CID 61491250
2-Methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid
CID 61599470

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,2-dimethylpropanoic acid (CID 107480865) is 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,2-dimethylpropanoic acid is CC(C)(CN(CCO)CC(F)F)C(=O)O.
What is the InChIKey of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is KXZKZGNBFRWOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NO3/c1-9(2,8(14)15)6-12(3-4-13)5-7(10)11/h7,13H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,2-dimethylpropanoic acid?
3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 225.23 g/mol, XLogP of 0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 107480865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).