3-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid

C14H17F4NO3 — CID 122047160

IUPAC3-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)Cc1ccc(OCC(F)(F)F)c(F)c1)C(=O)O
InChIInChI=1S/C14H17F4NO3/c1-9(13(20)21)6-19(2)7-10-3-4-12(11(15)5-10)22-8-14(16,17)18/h3-5,9H,6-8H2,1-2H3,(H,20,21)
InChIKeyZZMGIJJSEMFXSZ-UHFFFAOYSA-N
MW323.29 g/mol
LogP2.92
Rot. Bonds7

About 3-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid

3-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid (PubChem CID 122047160) has the molecular formula C14H17F4NO3 and a molecular weight of 323.29 g/mol. Its IUPAC name is 3-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid
PubChem CID122047160
Molecular FormulaC14H17F4NO3
Molecular Weight323.29 g/mol
Exact Mass323.11
IUPAC Name3-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)Cc1ccc(OCC(F)(F)F)c(F)c1)C(=O)O
InChIInChI=1S/C14H17F4NO3/c1-9(13(20)21)6-19(2)7-10-3-4-12(11(15)5-10)22-8-14(16,17)18/h3-5,9H,6-8H2,1-2H3,(H,20,21)
InChIKeyZZMGIJJSEMFXSZ-UHFFFAOYSA-N
XLogP2.92
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl-methylamino]-2-methylpropanoic acid
CID 122120254
2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid
CID 55031151
3-[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-methylamino]-2-methylpropanoic acid
CID 122047157
3-[(3-chloro-4-prop-2-enoxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 122046922
4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid
CID 82328751
3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 62197976
(2R)-3-(2,4-difluorophenoxy)-2-methylpropanoic acid
CID 59456425
N-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-2-amine
CID 103615857
3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122075590
4-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]butanoic acid
CID 115218662
3-[(3,4-difluorophenyl)methyl-methylamino]-2-methylpropanethioamide
CID 82918323
2-fluoro-4-(isocyanatomethyl)-1-(2,2,2-trifluoroethoxy)benzene
CID 160560707

Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid (CID 122047160) is 3-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid is CC(CN(C)Cc1ccc(OCC(F)(F)F)c(F)c1)C(=O)O.
What is the InChIKey of 3-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid?
The InChIKey is ZZMGIJJSEMFXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4NO3/c1-9(13(20)21)6-19(2)7-10-3-4-12(11(15)5-10)22-8-14(16,17)18/h3-5,9H,6-8H2,1-2H3,(H,20,21).
What are the key properties of 3-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid?
3-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid has a molecular weight of 323.29 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122047160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).