2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid

C13H16F3NO2 — CID 55031151

IUPAC2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid
SMILESCC(CN(C)Cc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C13H16F3NO2/c1-9(12(18)19)7-17(2)8-10-3-5-11(6-4-10)13(14,15)16/h3-6,9H,7-8H2,1-2H3,(H,18,19)
InChIKeyWOKFRBWPZJXQOL-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.86
Rot. Bonds5

About 2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid

2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid (PubChem CID 55031151) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid
PubChem CID55031151
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid
SMILESCC(CN(C)Cc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C13H16F3NO2/c1-9(12(18)19)7-17(2)8-10-3-5-11(6-4-10)13(14,15)16/h3-6,9H,7-8H2,1-2H3,(H,18,19)
InChIKeyWOKFRBWPZJXQOL-UHFFFAOYSA-N
XLogP2.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid
CID 82328751
2-methyl-3-[methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoic acid
CID 65071606
2-methyl-3-[methyl-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]amino]propanoic acid
CID 122047080
2-methyl-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 81007800
3-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid
CID 122047160
5-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pentanoic acid
CID 118457380
2-methyl-3-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanoic acid
CID 82319389
3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl-methylamino]-2-methylpropanoic acid
CID 122120254
N-methyl-4-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzamide
CID 42540672
2-methyl-3-[N-propyl-4-(trifluoromethyl)anilino]propanoic acid
CID 82317921
2-methyl-3-[methyl-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]amino]propanoic acid
CID 122011422
3-[(3,5-dibromophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 122046994

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid (CID 55031151) is 2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid is CC(CN(C)Cc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid?
The InChIKey is WOKFRBWPZJXQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-9(12(18)19)7-17(2)8-10-3-5-11(6-4-10)13(14,15)16/h3-6,9H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid?
2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid has a molecular weight of 275.27 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 55031151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).