2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]acetic acid

C9H10F9NO3 — CID 126611650

IUPAC2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]acetic acid
SMILESCN(CCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C9H10F9NO3/c1-19(4-5(20)21)2-3-22-6(7(10,11)12,8(13,14)15)9(16,17)18/h2-4H2,1H3,(H,20,21)
InChIKeyVKECXGLEZOKGLU-UHFFFAOYSA-N
MW351.17 g/mol
LogP2.45
Rot. Bonds6

About 2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]acetic acid

2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]acetic acid (PubChem CID 126611650) has the molecular formula C9H10F9NO3 and a molecular weight of 351.17 g/mol. Its IUPAC name is 2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]acetic acid
PubChem CID126611650
Molecular FormulaC9H10F9NO3
Molecular Weight351.17 g/mol
Exact Mass351.05
IUPAC Name2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]acetic acid
SMILESCN(CCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C9H10F9NO3/c1-19(4-5(20)21)2-3-22-6(7(10,11)12,8(13,14)15)9(16,17)18/h2-4H2,1H3,(H,20,21)
InChIKeyVKECXGLEZOKGLU-UHFFFAOYSA-N
XLogP2.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.17
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]acetic acid?
The IUPAC name of 2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]acetic acid (CID 126611650) is 2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]acetic acid.
What is the SMILES notation for 2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]acetic acid?
The canonical SMILES for 2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]acetic acid is CN(CCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC(=O)O.
What is the InChIKey of 2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]acetic acid?
The InChIKey is VKECXGLEZOKGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F9NO3/c1-19(4-5(20)21)2-3-22-6(7(10,11)12,8(13,14)15)9(16,17)18/h2-4H2,1H3,(H,20,21).
What are the key properties of 2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]acetic acid?
2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]acetic acid has a molecular weight of 351.17 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]acetic acid is sourced from PubChem (CID 126611650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).