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

C25H21F3N2O — CID 129202166

IUPAC3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[5-(3-fluorophenyl)-2-methylphenyl]-N-methylaniline
SMILESCCC1=CN=C1Oc1ccc(F)c(N(C)c2cc(-c3cccc(F)c3)ccc2C)c1F
InChIInChI=1S/C25H21F3N2O/c1-4-16-14-29-25(16)31-22-11-10-20(27)24(23(22)28)30(3)21-13-18(9-8-15(21)2)17-6-5-7-19(26)12-17/h5-14H,4H2,1-3H3
InChIKeyYKCQRKGEUPSACM-UHFFFAOYSA-N
MW422.45 g/mol
LogP6.93
Rot. Bonds5

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

3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[5-(3-fluorophenyl)-2-methylphenyl]-N-methylaniline (PubChem CID 129202166) has the molecular formula C25H21F3N2O and a molecular weight of 422.45 g/mol. Its IUPAC name is 3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[5-(3-fluorophenyl)-2-methylphenyl]-N-methylaniline.

Molecular Properties

Compound Name3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[5-(3-fluorophenyl)-2-methylphenyl]-N-methylaniline
PubChem CID129202166
Molecular FormulaC25H21F3N2O
Molecular Weight422.45 g/mol
Exact Mass422.16
IUPAC Name3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[5-(3-fluorophenyl)-2-methylphenyl]-N-methylaniline
SMILESCCC1=CN=C1Oc1ccc(F)c(N(C)c2cc(-c3cccc(F)c3)ccc2C)c1F
InChIInChI=1S/C25H21F3N2O/c1-4-16-14-29-25(16)31-22-11-10-20(27)24(23(22)28)30(3)21-13-18(9-8-15(21)2)17-6-5-7-19(26)12-17/h5-14H,4H2,1-3H3
InChIKeyYKCQRKGEUPSACM-UHFFFAOYSA-N
XLogP6.93
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.45
LogP ≤ 56.93
H-Bond Donors ≤ 50
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-[5-(3-fluorophenyl)-2-methylphenyl]-N-methylaniline?
The IUPAC name of 3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[5-(3-fluorophenyl)-2-methylphenyl]-N-methylaniline (CID 129202166) is 3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[5-(3-fluorophenyl)-2-methylphenyl]-N-methylaniline.
What is the SMILES notation for 3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[5-(3-fluorophenyl)-2-methylphenyl]-N-methylaniline?
The canonical SMILES for 3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[5-(3-fluorophenyl)-2-methylphenyl]-N-methylaniline is CCC1=CN=C1Oc1ccc(F)c(N(C)c2cc(-c3cccc(F)c3)ccc2C)c1F.
What is the InChIKey of 3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[5-(3-fluorophenyl)-2-methylphenyl]-N-methylaniline?
The InChIKey is YKCQRKGEUPSACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O/c1-4-16-14-29-25(16)31-22-11-10-20(27)24(23(22)28)30(3)21-13-18(9-8-15(21)2)17-6-5-7-19(26)12-17/h5-14H,4H2,1-3H3.
What are the key properties of 3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[5-(3-fluorophenyl)-2-methylphenyl]-N-methylaniline?
3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[5-(3-fluorophenyl)-2-methylphenyl]-N-methylaniline has a molecular weight of 422.45 g/mol, XLogP of 6.93, 5 rotatable bonds, 0 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-[5-(3-fluorophenyl)-2-methylphenyl]-N-methylaniline is sourced from PubChem (CID 129202166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).