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

C9H16F3NO3 — CID 107480942

IUPAC3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CN(CCO)CC(F)(F)F)C(=O)O
InChIInChI=1S/C9H16F3NO3/c1-8(2,7(15)16)5-13(3-4-14)6-9(10,11)12/h14H,3-6H2,1-2H3,(H,15,16)
InChIKeyJFIMENZGUCXQTE-UHFFFAOYSA-N
MW243.22 g/mol
LogP0.95
Rot. Bonds6

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

3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2,2-dimethylpropanoic acid (PubChem CID 107480942) has the molecular formula C9H16F3NO3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2,2-dimethylpropanoic acid
PubChem CID107480942
Molecular FormulaC9H16F3NO3
Molecular Weight243.22 g/mol
Exact Mass243.11
IUPAC Name3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CN(CCO)CC(F)(F)F)C(=O)O
InChIInChI=1S/C9H16F3NO3/c1-8(2,7(15)16)5-13(3-4-14)6-9(10,11)12/h14H,3-6H2,1-2H3,(H,15,16)
InChIKeyJFIMENZGUCXQTE-UHFFFAOYSA-N
XLogP0.95
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 50.95
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-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2,2-dimethylpropanoic acid (CID 107480942) is 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2,2-dimethylpropanoic acid is CC(C)(CN(CCO)CC(F)(F)F)C(=O)O.
What is the InChIKey of 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is JFIMENZGUCXQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3/c1-8(2,7(15)16)5-13(3-4-14)6-9(10,11)12/h14H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2,2-dimethylpropanoic acid?
3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 243.22 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 107480942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).