2-[2-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]acetic acid

C18H18F3NO3 — CID 77084790

IUPAC2-[2-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]acetic acid
SMILESCN(Cc1cccc(C(F)(F)F)c1)Cc1ccccc1OCC(=O)O
InChIInChI=1S/C18H18F3NO3/c1-22(10-13-5-4-7-15(9-13)18(19,20)21)11-14-6-2-3-8-16(14)25-12-17(23)24/h2-9H,10-12H2,1H3,(H,23,24)
InChIKeyJKXHBHRYXPAIDT-UHFFFAOYSA-N
MW353.34 g/mol
LogP3.80
Rot. Bonds7

About 2-[2-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]acetic acid

2-[2-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]acetic acid (PubChem CID 77084790) has the molecular formula C18H18F3NO3 and a molecular weight of 353.34 g/mol. Its IUPAC name is 2-[2-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]acetic acid
PubChem CID77084790
Molecular FormulaC18H18F3NO3
Molecular Weight353.34 g/mol
Exact Mass353.12
IUPAC Name2-[2-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]acetic acid
SMILESCN(Cc1cccc(C(F)(F)F)c1)Cc1ccccc1OCC(=O)O
InChIInChI=1S/C18H18F3NO3/c1-22(10-13-5-4-7-15(9-13)18(19,20)21)11-14-6-2-3-8-16(14)25-12-17(23)24/h2-9H,10-12H2,1H3,(H,23,24)
InChIKeyJKXHBHRYXPAIDT-UHFFFAOYSA-N
XLogP3.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]acetic acid (CID 77084790) is 2-[2-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]acetic acid is CN(Cc1cccc(C(F)(F)F)c1)Cc1ccccc1OCC(=O)O.
What is the InChIKey of 2-[2-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]acetic acid?
The InChIKey is JKXHBHRYXPAIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO3/c1-22(10-13-5-4-7-15(9-13)18(19,20)21)11-14-6-2-3-8-16(14)25-12-17(23)24/h2-9H,10-12H2,1H3,(H,23,24).
What are the key properties of 2-[2-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]acetic acid?
2-[2-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]acetic acid has a molecular weight of 353.34 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 77084790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).