3-[5-(2,6-dimethylphenyl)-2-methoxyphenoxy]azetidine;2,2,2-trifluoroacetic acid

C20H22F3NO4 — CID 46203756

IUPAC3-[5-(2,6-dimethylphenyl)-2-methoxyphenoxy]azetidine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2c(C)cccc2C)cc1OC1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21NO2.C2HF3O2/c1-12-5-4-6-13(2)18(12)14-7-8-16(20-3)17(9-14)21-15-10-19-11-15;3-2(4,5)1(6)7/h4-9,15,19H,10-11H2,1-3H3;(H,6,7)
InChIKeyFXMYMQJJGFQOHY-UHFFFAOYSA-N
MW397.39 g/mol
LogP3.96
Rot. Bonds4

About 3-[5-(2,6-dimethylphenyl)-2-methoxyphenoxy]azetidine;2,2,2-trifluoroacetic acid

3-[5-(2,6-dimethylphenyl)-2-methoxyphenoxy]azetidine;2,2,2-trifluoroacetic acid (PubChem CID 46203756) has the molecular formula C20H22F3NO4 and a molecular weight of 397.39 g/mol. Its IUPAC name is 3-[5-(2,6-dimethylphenyl)-2-methoxyphenoxy]azetidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[5-(2,6-dimethylphenyl)-2-methoxyphenoxy]azetidine;2,2,2-trifluoroacetic acid
PubChem CID46203756
Molecular FormulaC20H22F3NO4
Molecular Weight397.39 g/mol
Exact Mass397.15
IUPAC Name3-[5-(2,6-dimethylphenyl)-2-methoxyphenoxy]azetidine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2c(C)cccc2C)cc1OC1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21NO2.C2HF3O2/c1-12-5-4-6-13(2)18(12)14-7-8-16(20-3)17(9-14)21-15-10-19-11-15;3-2(4,5)1(6)7/h4-9,15,19H,10-11H2,1-3H3;(H,6,7)
InChIKeyFXMYMQJJGFQOHY-UHFFFAOYSA-N
XLogP3.96
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-chloro-2-(2-methylphenoxy)phenoxy]azetidine;2,2,2-trifluoroacetic acid
CID 67347020
3-[2-methoxy-5-(2-methoxyphenyl)phenoxy]azetidine
CID 46204081
2,2,2-trifluoroacetic acid;3-[3-(trifluoromethyl)phenoxy]azetidine
CID 130472690
2-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid
CID 166758461
3-[5-chloro-2-[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine;2,2,2-trifluoroacetic acid
CID 87365346
3-amino-3-[5-(2,6-dimethylphenyl)-2-methoxyphenyl]propanoic acid
CID 135367082
3-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid
CID 166747193
3-(4-chloro-2-methoxyphenoxy)azetidine
CID 131025612
4-methoxy-3-piperidin-4-yloxybenzoic acid
CID 117053793
4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]benzamide
CID 10594629
2-(azetidin-3-yloxy)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 166747315
pyrrolidine-3,4-diol;2,2,2-trifluoroacetic acid
CID 175175789

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,6-dimethylphenyl)-2-methoxyphenoxy]azetidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[5-(2,6-dimethylphenyl)-2-methoxyphenoxy]azetidine;2,2,2-trifluoroacetic acid (CID 46203756) is 3-[5-(2,6-dimethylphenyl)-2-methoxyphenoxy]azetidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[5-(2,6-dimethylphenyl)-2-methoxyphenoxy]azetidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[5-(2,6-dimethylphenyl)-2-methoxyphenoxy]azetidine;2,2,2-trifluoroacetic acid is COc1ccc(-c2c(C)cccc2C)cc1OC1CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[5-(2,6-dimethylphenyl)-2-methoxyphenoxy]azetidine;2,2,2-trifluoroacetic acid?
The InChIKey is FXMYMQJJGFQOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2.C2HF3O2/c1-12-5-4-6-13(2)18(12)14-7-8-16(20-3)17(9-14)21-15-10-19-11-15;3-2(4,5)1(6)7/h4-9,15,19H,10-11H2,1-3H3;(H,6,7).
What are the key properties of 3-[5-(2,6-dimethylphenyl)-2-methoxyphenoxy]azetidine;2,2,2-trifluoroacetic acid?
3-[5-(2,6-dimethylphenyl)-2-methoxyphenoxy]azetidine;2,2,2-trifluoroacetic acid has a molecular weight of 397.39 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,6-dimethylphenyl)-2-methoxyphenoxy]azetidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46203756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).