2-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanoic acid

C11H18F3NO3 — CID 80997516

IUPAC2-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanoic acid
SMILESCCN(CC1CCCO1)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-2-15(6-8-4-3-5-18-8)7-9(10(16)17)11(12,13)14/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyWMKIBFAPDOASTM-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.75
Rot. Bonds6

About 2-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanoic acid

2-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 80997516) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanoic acid
PubChem CID80997516
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Name2-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanoic acid
SMILESCCN(CC1CCCO1)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-2-15(6-8-4-3-5-18-8)7-9(10(16)17)11(12,13)14/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyWMKIBFAPDOASTM-UHFFFAOYSA-N
XLogP1.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanoic acid (CID 80997516) is 2-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanoic acid is CCN(CC1CCCO1)CC(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is WMKIBFAPDOASTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-2-15(6-8-4-3-5-18-8)7-9(10(16)17)11(12,13)14/h8-9H,2-7H2,1H3,(H,16,17).
What are the key properties of 2-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanoic acid?
2-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 269.26 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 80997516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).