3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[[2-fluoro-3-(3-fluorophenyl)-5-methylphenyl]methyl]aniline

C25H20F4N2O — CID 129202212

IUPAC3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[[2-fluoro-3-(3-fluorophenyl)-5-methylphenyl]methyl]aniline
SMILESCCC1=CN=C1Oc1ccc(F)c(NCc2cc(C)cc(-c3cccc(F)c3)c2F)c1F
InChIInChI=1S/C25H20F4N2O/c1-3-15-12-31-25(15)32-21-8-7-20(27)24(23(21)29)30-13-17-9-14(2)10-19(22(17)28)16-5-4-6-18(26)11-16/h4-12,30H,3,13H2,1-2H3
InChIKeyAQBAKWYZRMSUFI-UHFFFAOYSA-N
MW440.44 g/mol
LogP6.92
Rot. Bonds6

About 3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[[2-fluoro-3-(3-fluorophenyl)-5-methylphenyl]methyl]aniline

3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[[2-fluoro-3-(3-fluorophenyl)-5-methylphenyl]methyl]aniline (PubChem CID 129202212) has the molecular formula C25H20F4N2O and a molecular weight of 440.44 g/mol. Its IUPAC name is 3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[[2-fluoro-3-(3-fluorophenyl)-5-methylphenyl]methyl]aniline.

Molecular Properties

Compound Name3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[[2-fluoro-3-(3-fluorophenyl)-5-methylphenyl]methyl]aniline
PubChem CID129202212
Molecular FormulaC25H20F4N2O
Molecular Weight440.44 g/mol
Exact Mass440.15
IUPAC Name3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[[2-fluoro-3-(3-fluorophenyl)-5-methylphenyl]methyl]aniline
SMILESCCC1=CN=C1Oc1ccc(F)c(NCc2cc(C)cc(-c3cccc(F)c3)c2F)c1F
InChIInChI=1S/C25H20F4N2O/c1-3-15-12-31-25(15)32-21-8-7-20(27)24(23(21)29)30-13-17-9-14(2)10-19(22(17)28)16-5-4-6-18(26)11-16/h4-12,30H,3,13H2,1-2H3
InChIKeyAQBAKWYZRMSUFI-UHFFFAOYSA-N
XLogP6.92
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.44
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[[2-fluoro-3-(3-fluorophenyl)-5-methylphenyl]methyl]aniline?
The IUPAC name of 3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[[2-fluoro-3-(3-fluorophenyl)-5-methylphenyl]methyl]aniline (CID 129202212) is 3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[[2-fluoro-3-(3-fluorophenyl)-5-methylphenyl]methyl]aniline.
What is the SMILES notation for 3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[[2-fluoro-3-(3-fluorophenyl)-5-methylphenyl]methyl]aniline?
The canonical SMILES for 3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[[2-fluoro-3-(3-fluorophenyl)-5-methylphenyl]methyl]aniline is CCC1=CN=C1Oc1ccc(F)c(NCc2cc(C)cc(-c3cccc(F)c3)c2F)c1F.
What is the InChIKey of 3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[[2-fluoro-3-(3-fluorophenyl)-5-methylphenyl]methyl]aniline?
The InChIKey is AQBAKWYZRMSUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N2O/c1-3-15-12-31-25(15)32-21-8-7-20(27)24(23(21)29)30-13-17-9-14(2)10-19(22(17)28)16-5-4-6-18(26)11-16/h4-12,30H,3,13H2,1-2H3.
What are the key properties of 3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[[2-fluoro-3-(3-fluorophenyl)-5-methylphenyl]methyl]aniline?
3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[[2-fluoro-3-(3-fluorophenyl)-5-methylphenyl]methyl]aniline has a molecular weight of 440.44 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[[2-fluoro-3-(3-fluorophenyl)-5-methylphenyl]methyl]aniline is sourced from PubChem (CID 129202212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).