3,3,3-trifluoro-2-methyl-2-[3-(oxolan-2-yl)propylamino]propanoic acid

C11H18F3NO3 — CID 79789175

IUPAC3,3,3-trifluoro-2-methyl-2-[3-(oxolan-2-yl)propylamino]propanoic acid
SMILESCC(NCCCC1CCCO1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-10(9(16)17,11(12,13)14)15-6-2-4-8-5-3-7-18-8/h8,15H,2-7H2,1H3,(H,16,17)
InChIKeyQNQWZCPNDXXKIK-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.94
Rot. Bonds6

About 3,3,3-trifluoro-2-methyl-2-[3-(oxolan-2-yl)propylamino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[3-(oxolan-2-yl)propylamino]propanoic acid (PubChem CID 79789175) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[3-(oxolan-2-yl)propylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[3-(oxolan-2-yl)propylamino]propanoic acid
PubChem CID79789175
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Name3,3,3-trifluoro-2-methyl-2-[3-(oxolan-2-yl)propylamino]propanoic acid
SMILESCC(NCCCC1CCCO1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-10(9(16)17,11(12,13)14)15-6-2-4-8-5-3-7-18-8/h8,15H,2-7H2,1H3,(H,16,17)
InChIKeyQNQWZCPNDXXKIK-UHFFFAOYSA-N
XLogP1.94
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[3-(oxolan-2-yl)propylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[3-(oxolan-2-yl)propylamino]propanoic acid (CID 79789175) is 3,3,3-trifluoro-2-methyl-2-[3-(oxolan-2-yl)propylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[3-(oxolan-2-yl)propylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[3-(oxolan-2-yl)propylamino]propanoic acid is CC(NCCCC1CCCO1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[3-(oxolan-2-yl)propylamino]propanoic acid?
The InChIKey is QNQWZCPNDXXKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-10(9(16)17,11(12,13)14)15-6-2-4-8-5-3-7-18-8/h8,15H,2-7H2,1H3,(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[3-(oxolan-2-yl)propylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[3-(oxolan-2-yl)propylamino]propanoic acid has a molecular weight of 269.26 g/mol, XLogP of 1.94, 6 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-[3-(oxolan-2-yl)propylamino]propanoic acid is sourced from PubChem (CID 79789175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).