methyl 2-[4-[4-fluoro-N-methyl-3-(trifluoromethyl)anilino]butan-2-yloxy]acetate

C15H19F4NO3 — CID 70944531

IUPACmethyl 2-[4-[4-fluoro-N-methyl-3-(trifluoromethyl)anilino]butan-2-yloxy]acetate
SMILESCOC(=O)COC(C)CCN(C)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C15H19F4NO3/c1-10(23-9-14(21)22-3)6-7-20(2)11-4-5-13(16)12(8-11)15(17,18)19/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyWRYBJSQESRPUGC-UHFFFAOYSA-N
MW337.31 g/mol
LogP3.25
Rot. Bonds7

About methyl 2-[4-[4-fluoro-N-methyl-3-(trifluoromethyl)anilino]butan-2-yloxy]acetate

methyl 2-[4-[4-fluoro-N-methyl-3-(trifluoromethyl)anilino]butan-2-yloxy]acetate (PubChem CID 70944531) has the molecular formula C15H19F4NO3 and a molecular weight of 337.31 g/mol. Its IUPAC name is methyl 2-[4-[4-fluoro-N-methyl-3-(trifluoromethyl)anilino]butan-2-yloxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-fluoro-N-methyl-3-(trifluoromethyl)anilino]butan-2-yloxy]acetate
PubChem CID70944531
Molecular FormulaC15H19F4NO3
Molecular Weight337.31 g/mol
Exact Mass337.13
IUPAC Namemethyl 2-[4-[4-fluoro-N-methyl-3-(trifluoromethyl)anilino]butan-2-yloxy]acetate
SMILESCOC(=O)COC(C)CCN(C)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C15H19F4NO3/c1-10(23-9-14(21)22-3)6-7-20(2)11-4-5-13(16)12(8-11)15(17,18)19/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyWRYBJSQESRPUGC-UHFFFAOYSA-N
XLogP3.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-fluoro-N-methyl-3-(trifluoromethyl)anilino]butan-2-yloxy]acetate?
The IUPAC name of methyl 2-[4-[4-fluoro-N-methyl-3-(trifluoromethyl)anilino]butan-2-yloxy]acetate (CID 70944531) is methyl 2-[4-[4-fluoro-N-methyl-3-(trifluoromethyl)anilino]butan-2-yloxy]acetate.
What is the SMILES notation for methyl 2-[4-[4-fluoro-N-methyl-3-(trifluoromethyl)anilino]butan-2-yloxy]acetate?
The canonical SMILES for methyl 2-[4-[4-fluoro-N-methyl-3-(trifluoromethyl)anilino]butan-2-yloxy]acetate is COC(=O)COC(C)CCN(C)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[4-[4-fluoro-N-methyl-3-(trifluoromethyl)anilino]butan-2-yloxy]acetate?
The InChIKey is WRYBJSQESRPUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F4NO3/c1-10(23-9-14(21)22-3)6-7-20(2)11-4-5-13(16)12(8-11)15(17,18)19/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of methyl 2-[4-[4-fluoro-N-methyl-3-(trifluoromethyl)anilino]butan-2-yloxy]acetate?
methyl 2-[4-[4-fluoro-N-methyl-3-(trifluoromethyl)anilino]butan-2-yloxy]acetate has a molecular weight of 337.31 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-fluoro-N-methyl-3-(trifluoromethyl)anilino]butan-2-yloxy]acetate is sourced from PubChem (CID 70944531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).