3,3,3-trifluoro-2-[(3-methylmorpholin-4-yl)methyl]propanoic acid

C9H14F3NO3 — CID 80996104

IUPAC3,3,3-trifluoro-2-[(3-methylmorpholin-4-yl)methyl]propanoic acid
SMILESCC1COCCN1CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-6-5-16-3-2-13(6)4-7(8(14)15)9(10,11)12/h6-7H,2-5H2,1H3,(H,14,15)
InChIKeyKWVJFEGSSRWTLA-UHFFFAOYSA-N
MW241.21 g/mol
LogP0.97
Rot. Bonds3

About 3,3,3-trifluoro-2-[(3-methylmorpholin-4-yl)methyl]propanoic acid

3,3,3-trifluoro-2-[(3-methylmorpholin-4-yl)methyl]propanoic acid (PubChem CID 80996104) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-methylmorpholin-4-yl)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-methylmorpholin-4-yl)methyl]propanoic acid
PubChem CID80996104
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name3,3,3-trifluoro-2-[(3-methylmorpholin-4-yl)methyl]propanoic acid
SMILESCC1COCCN1CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-6-5-16-3-2-13(6)4-7(8(14)15)9(10,11)12/h6-7H,2-5H2,1H3,(H,14,15)
InChIKeyKWVJFEGSSRWTLA-UHFFFAOYSA-N
XLogP0.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-methylmorpholin-4-yl)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(3-methylmorpholin-4-yl)methyl]propanoic acid (CID 80996104) is 3,3,3-trifluoro-2-[(3-methylmorpholin-4-yl)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-methylmorpholin-4-yl)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-methylmorpholin-4-yl)methyl]propanoic acid is CC1COCCN1CC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-methylmorpholin-4-yl)methyl]propanoic acid?
The InChIKey is KWVJFEGSSRWTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-6-5-16-3-2-13(6)4-7(8(14)15)9(10,11)12/h6-7H,2-5H2,1H3,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-[(3-methylmorpholin-4-yl)methyl]propanoic acid?
3,3,3-trifluoro-2-[(3-methylmorpholin-4-yl)methyl]propanoic acid has a molecular weight of 241.21 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(3-methylmorpholin-4-yl)methyl]propanoic acid is sourced from PubChem (CID 80996104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).