1-(4-methyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone

C15H19F3N2O2 — CID 17127035

IUPAC1-(4-methyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone
SMILESCN1CCCN(C(=O)COc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H19F3N2O2/c1-19-6-3-7-20(9-8-19)14(21)11-22-13-5-2-4-12(10-13)15(16,17)18/h2,4-5,10H,3,6-9,11H2,1H3
InChIKeyIZYFRIYFNIIZEI-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.25
Rot. Bonds3

About 1-(4-methyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone

1-(4-methyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone (PubChem CID 17127035) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is 1-(4-methyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone.

Molecular Properties

Compound Name1-(4-methyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone
PubChem CID17127035
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Name1-(4-methyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone
SMILESCN1CCCN(C(=O)COc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H19F3N2O2/c1-19-6-3-7-20(9-8-19)14(21)11-22-13-5-2-4-12(10-13)15(16,17)18/h2,4-5,10H,3,6-9,11H2,1H3
InChIKeyIZYFRIYFNIIZEI-UHFFFAOYSA-N
XLogP2.25
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone?
The IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone (CID 17127035) is 1-(4-methyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone.
What is the SMILES notation for 1-(4-methyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone?
The canonical SMILES for 1-(4-methyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone is CN1CCCN(C(=O)COc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(4-methyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone?
The InChIKey is IZYFRIYFNIIZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c1-19-6-3-7-20(9-8-19)14(21)11-22-13-5-2-4-12(10-13)15(16,17)18/h2,4-5,10H,3,6-9,11H2,1H3.
What are the key properties of 1-(4-methyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone?
1-(4-methyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone has a molecular weight of 316.32 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone is sourced from PubChem (CID 17127035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).