4,4,4-trifluoro-3-[2-methoxyethyl(3-methoxypropyl)amino]butanoic acid

C11H20F3NO4 — CID 63073656

IUPAC4,4,4-trifluoro-3-[2-methoxyethyl(3-methoxypropyl)amino]butanoic acid
SMILESCOCCCN(CCOC)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C11H20F3NO4/c1-18-6-3-4-15(5-7-19-2)9(8-10(16)17)11(12,13)14/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyBXMWYFGELDIWIH-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.38
Rot. Bonds10

About 4,4,4-trifluoro-3-[2-methoxyethyl(3-methoxypropyl)amino]butanoic acid

4,4,4-trifluoro-3-[2-methoxyethyl(3-methoxypropyl)amino]butanoic acid (PubChem CID 63073656) has the molecular formula C11H20F3NO4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[2-methoxyethyl(3-methoxypropyl)amino]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[2-methoxyethyl(3-methoxypropyl)amino]butanoic acid
PubChem CID63073656
Molecular FormulaC11H20F3NO4
Molecular Weight287.28 g/mol
Exact Mass287.13
IUPAC Name4,4,4-trifluoro-3-[2-methoxyethyl(3-methoxypropyl)amino]butanoic acid
SMILESCOCCCN(CCOC)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C11H20F3NO4/c1-18-6-3-4-15(5-7-19-2)9(8-10(16)17)11(12,13)14/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyBXMWYFGELDIWIH-UHFFFAOYSA-N
XLogP1.38
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-Dimethylmorpholin-4-yl)-2,3,3-trifluoro-2-methylpropanoic acid
CID 129185128
(2S)-2-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]propanoic acid
CID 134423881
1-[(4-Ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]cyclopropane-1-carboxylic acid
CID 145202564
2-Carboxyethyl-dimethyl-[2-(4,4,5,5,5-pentafluoropentanoyloxy)ethyl]azanium
CID 158235629
1S-carboxyethyl-N(Me)bAla(3-CF3)-OEt.1S-carboxyethyl-N(Me)bAla(3-CF3)-ol
CID 158514842
Methyl 4-hydroxy-2-[propyl(3,3,3-trifluoropropyl)amino]butanoate;hydrochloride
CID 174688025
3-[Propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid
CID 54961979
3-[Cyclopropyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid
CID 54962276
3-[Propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid
CID 54962277
4-[Propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid
CID 54962326
3-[Tert-butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid
CID 54962328
3-[Ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid
CID 55124058

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[2-methoxyethyl(3-methoxypropyl)amino]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-[2-methoxyethyl(3-methoxypropyl)amino]butanoic acid (CID 63073656) is 4,4,4-trifluoro-3-[2-methoxyethyl(3-methoxypropyl)amino]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-[2-methoxyethyl(3-methoxypropyl)amino]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-[2-methoxyethyl(3-methoxypropyl)amino]butanoic acid is COCCCN(CCOC)C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-[2-methoxyethyl(3-methoxypropyl)amino]butanoic acid?
The InChIKey is BXMWYFGELDIWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO4/c1-18-6-3-4-15(5-7-19-2)9(8-10(16)17)11(12,13)14/h9H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 4,4,4-trifluoro-3-[2-methoxyethyl(3-methoxypropyl)amino]butanoic acid?
4,4,4-trifluoro-3-[2-methoxyethyl(3-methoxypropyl)amino]butanoic acid has a molecular weight of 287.28 g/mol, XLogP of 1.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[2-methoxyethyl(3-methoxypropyl)amino]butanoic acid is sourced from PubChem (CID 63073656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).