2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenoxy]propyl]amino]propanoic acid

C15H20F3NO3 — CID 122120229

IUPAC2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenoxy]propyl]amino]propanoic acid
SMILESCC(CN(C)CCCOc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C15H20F3NO3/c1-11(14(20)21)10-19(2)7-4-8-22-13-6-3-5-12(9-13)15(16,17)18/h3,5-6,9,11H,4,7-8,10H2,1-2H3,(H,20,21)
InChIKeyPGBULYYIWGQHQG-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.13
Rot. Bonds8

About 2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenoxy]propyl]amino]propanoic acid

2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenoxy]propyl]amino]propanoic acid (PubChem CID 122120229) has the molecular formula C15H20F3NO3 and a molecular weight of 319.32 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenoxy]propyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenoxy]propyl]amino]propanoic acid
PubChem CID122120229
Molecular FormulaC15H20F3NO3
Molecular Weight319.32 g/mol
Exact Mass319.14
IUPAC Name2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenoxy]propyl]amino]propanoic acid
SMILESCC(CN(C)CCCOc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C15H20F3NO3/c1-11(14(20)21)10-19(2)7-4-8-22-13-6-3-5-12(9-13)15(16,17)18/h3,5-6,9,11H,4,7-8,10H2,1-2H3,(H,20,21)
InChIKeyPGBULYYIWGQHQG-UHFFFAOYSA-N
XLogP3.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.13
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

3-[3-(3-iodophenoxy)propyl-methylamino]-2-methylpropanoic acid
CID 122120224
ethane;2-methyl-3-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoic acid
CID 142194124
3-[3-[methyl(2-methylpropyl)amino]propoxy]benzoic acid
CID 63069312
1-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea
CID 150416186
2-methyl-3-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid
CID 122120264
1-(trifluoromethyl)-3-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene
CID 2766200
2-[methyl-[2-oxo-2-[2-[3-(trifluoromethyl)phenoxy]ethylamino]ethyl]amino]propanoic acid
CID 119912627
(2R)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 119296655
3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoic acid
CID 55007792
3-[3-(trifluoromethyl)phenoxy]propanamide
CID 55207241
(2S)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride
CID 119296638
2-methyl-3-[methyl-[2-methyl-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid
CID 119228005

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenoxy]propyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenoxy]propyl]amino]propanoic acid (CID 122120229) is 2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenoxy]propyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenoxy]propyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenoxy]propyl]amino]propanoic acid is CC(CN(C)CCCOc1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenoxy]propyl]amino]propanoic acid?
The InChIKey is PGBULYYIWGQHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO3/c1-11(14(20)21)10-19(2)7-4-8-22-13-6-3-5-12(9-13)15(16,17)18/h3,5-6,9,11H,4,7-8,10H2,1-2H3,(H,20,21).
What are the key properties of 2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenoxy]propyl]amino]propanoic acid?
2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenoxy]propyl]amino]propanoic acid has a molecular weight of 319.32 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenoxy]propyl]amino]propanoic acid is sourced from PubChem (CID 122120229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).