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

C25H21F3N2O2 — CID 129202252

IUPAC3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[[3-(3-fluorophenyl)-5-methoxyphenyl]methyl]aniline
SMILESCCC1=CN=C1Oc1ccc(F)c(NCc2cc(OC)cc(-c3cccc(F)c3)c2)c1F
InChIInChI=1S/C25H21F3N2O2/c1-3-16-14-30-25(16)32-22-8-7-21(27)24(23(22)28)29-13-15-9-18(12-20(10-15)31-2)17-5-4-6-19(26)11-17/h4-12,14,29H,3,13H2,1-2H3
InChIKeyDMFUQAZXNQPYDO-UHFFFAOYSA-N
MW438.45 g/mol
LogP6.48
Rot. Bonds7

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

3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[[3-(3-fluorophenyl)-5-methoxyphenyl]methyl]aniline (PubChem CID 129202252) has the molecular formula C25H21F3N2O2 and a molecular weight of 438.45 g/mol. Its IUPAC name is 3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[[3-(3-fluorophenyl)-5-methoxyphenyl]methyl]aniline.

Molecular Properties

Compound Name3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[[3-(3-fluorophenyl)-5-methoxyphenyl]methyl]aniline
PubChem CID129202252
Molecular FormulaC25H21F3N2O2
Molecular Weight438.45 g/mol
Exact Mass438.16
IUPAC Name3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[[3-(3-fluorophenyl)-5-methoxyphenyl]methyl]aniline
SMILESCCC1=CN=C1Oc1ccc(F)c(NCc2cc(OC)cc(-c3cccc(F)c3)c2)c1F
InChIInChI=1S/C25H21F3N2O2/c1-3-16-14-30-25(16)32-22-8-7-21(27)24(23(22)28)29-13-15-9-18(12-20(10-15)31-2)17-5-4-6-19(26)11-17/h4-12,14,29H,3,13H2,1-2H3
InChIKeyDMFUQAZXNQPYDO-UHFFFAOYSA-N
XLogP6.48
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.45
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[[3-(3-fluorophenyl)-5-methoxyphenyl]methyl]aniline with MolForge

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Related Compounds

3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[[2-fluoro-3-(3-fluorophenyl)-5-methylphenyl]methyl]aniline
CID 129202212
3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[5-(3-fluorophenyl)-2-methylphenyl]-N-methylaniline
CID 129202166
ethyl 2-[2,4-difluoro-3-[[3-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate
CID 89444317
ethyl 2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-5-methoxyphenyl]methylamino]phenoxy]acetate
CID 89443553
2,6-bis(3-fluorophenyl)-4-methoxypyridine
CID 46313611
2-[2,4-difluoro-3-[[5-(3-fluorophenyl)-2-hydroxyphenyl]methylamino]phenoxy]acetic acid
CID 89443598
N-[(3,4-dimethoxyphenyl)methyl]-2,6-difluoro-3-methylaniline
CID 82799891
3,4-difluoro-2-N-[(3-methoxyphenyl)methyl]benzene-1,2-diamine
CID 62533179
2,3-difluoro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 81146149
2-[2,4-difluoro-3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]ethylamino]phenoxy]acetic acid
CID 89437098
[5-(3-fluorophenyl)-2-methoxyphenyl]methanamine
CID 54911914
3-(3-fluorophenyl)-5-methoxybenzoyl iodide
CID 89467098

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[[3-(3-fluorophenyl)-5-methoxyphenyl]methyl]aniline?
The IUPAC name of 3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[[3-(3-fluorophenyl)-5-methoxyphenyl]methyl]aniline (CID 129202252) is 3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[[3-(3-fluorophenyl)-5-methoxyphenyl]methyl]aniline.
What is the SMILES notation for 3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[[3-(3-fluorophenyl)-5-methoxyphenyl]methyl]aniline?
The canonical SMILES for 3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[[3-(3-fluorophenyl)-5-methoxyphenyl]methyl]aniline is CCC1=CN=C1Oc1ccc(F)c(NCc2cc(OC)cc(-c3cccc(F)c3)c2)c1F.
What is the InChIKey of 3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[[3-(3-fluorophenyl)-5-methoxyphenyl]methyl]aniline?
The InChIKey is DMFUQAZXNQPYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O2/c1-3-16-14-30-25(16)32-22-8-7-21(27)24(23(22)28)29-13-15-9-18(12-20(10-15)31-2)17-5-4-6-19(26)11-17/h4-12,14,29H,3,13H2,1-2H3.
What are the key properties of 3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[[3-(3-fluorophenyl)-5-methoxyphenyl]methyl]aniline?
3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[[3-(3-fluorophenyl)-5-methoxyphenyl]methyl]aniline has a molecular weight of 438.45 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[[3-(3-fluorophenyl)-5-methoxyphenyl]methyl]aniline is sourced from PubChem (CID 129202252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).