3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-2-methylpropanoic acid

C11H20F3NO3 — CID 55122718

IUPAC3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-2-methylpropanoic acid
SMILESCCN(CCCOCC(F)(F)F)CC(C)C(=O)O
InChIInChI=1S/C11H20F3NO3/c1-3-15(7-9(2)10(16)17)5-4-6-18-8-11(12,13)14/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyYMYDGCIELHPIQU-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.00
Rot. Bonds9

About 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-2-methylpropanoic acid

3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-2-methylpropanoic acid (PubChem CID 55122718) has the molecular formula C11H20F3NO3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-2-methylpropanoic acid
PubChem CID55122718
Molecular FormulaC11H20F3NO3
Molecular Weight271.28 g/mol
Exact Mass271.14
IUPAC Name3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-2-methylpropanoic acid
SMILESCCN(CCCOCC(F)(F)F)CC(C)C(=O)O
InChIInChI=1S/C11H20F3NO3/c1-3-15(7-9(2)10(16)17)5-4-6-18-8-11(12,13)14/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyYMYDGCIELHPIQU-UHFFFAOYSA-N
XLogP2.00
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(Diethylamino)methyl]-3,3,3-trifluoropropanoic acid
CID 13637580
2,2,2-Trifluoroethyl 3-(dibutylamino)propanoate
CID 59203953
2,2,2-Trifluoroethyl 3-(dipropylamino)propanoate
CID 59204021
2,2,3,3,3-Pentafluoropropyl 3-(diethylamino)propanoate
CID 59204036
2,2,2-Trifluoroethyl 3-(diethylamino)propanoate
CID 59204042
2,2,3,3,3-Pentafluoropropyl 3-(dibutylamino)propanoate
CID 59204096
2,2,3,3,3-Pentafluoropropyl 3-(dipropylamino)propanoate
CID 59204122
2,2,3-Trifluoropropyl 3-(dibutylamino)propanoate
CID 140525709
3-[2-Fluoroethyl(2-methylpropyl)amino]propanoic acid
CID 146651817
2-Methyl-3-morpholin-4-ylpropanoic acid;2,2,2-trifluoroacetic acid
CID 161488329
Ethyl 1-(3,3,3-trifluoropropyl)azetidine-3-carboxylate
CID 167467952
Ethyl 1-(2,3,3-trifluoropropyl)azetidine-3-carboxylate
CID 175567747

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-2-methylpropanoic acid (CID 55122718) is 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-2-methylpropanoic acid is CCN(CCCOCC(F)(F)F)CC(C)C(=O)O.
What is the InChIKey of 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-2-methylpropanoic acid?
The InChIKey is YMYDGCIELHPIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO3/c1-3-15(7-9(2)10(16)17)5-4-6-18-8-11(12,13)14/h9H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-2-methylpropanoic acid?
3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-2-methylpropanoic acid has a molecular weight of 271.28 g/mol, XLogP of 2.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 55122718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).