3,3,3-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)propanoic acid

C9H14F3NO3 — CID 79791816

IUPAC3,3,3-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)propanoic acid
SMILESCC(NCC1CCCO1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-8(7(14)15,9(10,11)12)13-5-6-3-2-4-16-6/h6,13H,2-5H2,1H3,(H,14,15)
InChIKeyGVTCBCQNGHVVFZ-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.16
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)propanoic acid (PubChem CID 79791816) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)propanoic acid
PubChem CID79791816
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name3,3,3-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)propanoic acid
SMILESCC(NCC1CCCO1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-8(7(14)15,9(10,11)12)13-5-6-3-2-4-16-6/h6,13H,2-5H2,1H3,(H,14,15)
InChIKeyGVTCBCQNGHVVFZ-UHFFFAOYSA-N
XLogP1.16
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)propanoic acid (CID 79791816) is 3,3,3-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)propanoic acid is CC(NCC1CCCO1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)propanoic acid?
The InChIKey is GVTCBCQNGHVVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-8(7(14)15,9(10,11)12)13-5-6-3-2-4-16-6/h6,13H,2-5H2,1H3,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)propanoic acid has a molecular weight of 241.21 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)propanoic acid is sourced from PubChem (CID 79791816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).