2-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-2-methylpropanoic acid

C19H19F4NO3 — CID 46872161

IUPAC2-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-2-methylpropanoic acid
SMILESCC(C)(NCc1ccc(OCc2cccc(C(F)(F)F)c2)cc1F)C(=O)O
InChIInChI=1S/C19H19F4NO3/c1-18(2,17(25)26)24-10-13-6-7-15(9-16(13)20)27-11-12-4-3-5-14(8-12)19(21,22)23/h3-9,24H,10-11H2,1-2H3,(H,25,26)
InChIKeyJPNOXMPUOWBXKL-UHFFFAOYSA-N
MW385.36 g/mol
LogP4.38
Rot. Bonds7

About 2-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-2-methylpropanoic acid

2-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-2-methylpropanoic acid (PubChem CID 46872161) has the molecular formula C19H19F4NO3 and a molecular weight of 385.36 g/mol. Its IUPAC name is 2-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-2-methylpropanoic acid
PubChem CID46872161
Molecular FormulaC19H19F4NO3
Molecular Weight385.36 g/mol
Exact Mass385.13
IUPAC Name2-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-2-methylpropanoic acid
SMILESCC(C)(NCc1ccc(OCc2cccc(C(F)(F)F)c2)cc1F)C(=O)O
InChIInChI=1S/C19H19F4NO3/c1-18(2,17(25)26)24-10-13-6-7-15(9-16(13)20)27-11-12-4-3-5-14(8-12)19(21,22)23/h3-9,24H,10-11H2,1-2H3,(H,25,26)
InChIKeyJPNOXMPUOWBXKL-UHFFFAOYSA-N
XLogP4.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-2-methylpropanoic acid (CID 46872161) is 2-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-2-methylpropanoic acid is CC(C)(NCc1ccc(OCc2cccc(C(F)(F)F)c2)cc1F)C(=O)O.
What is the InChIKey of 2-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-2-methylpropanoic acid?
The InChIKey is JPNOXMPUOWBXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4NO3/c1-18(2,17(25)26)24-10-13-6-7-15(9-16(13)20)27-11-12-4-3-5-14(8-12)19(21,22)23/h3-9,24H,10-11H2,1-2H3,(H,25,26).
What are the key properties of 2-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-2-methylpropanoic acid?
2-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-2-methylpropanoic acid has a molecular weight of 385.36 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 46872161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).