1-(2-methoxyethyl)-2-(trifluoromethyl)-1,4-diazepan-5-one

C9H15F3N2O2 — CID 115101500

IUPAC1-(2-methoxyethyl)-2-(trifluoromethyl)-1,4-diazepan-5-one
SMILESCOCCN1CCC(=O)NCC1C(F)(F)F
InChIInChI=1S/C9H15F3N2O2/c1-16-5-4-14-3-2-8(15)13-6-7(14)9(10,11)12/h7H,2-6H2,1H3,(H,13,15)
InChIKeyHHIACELQYZLKSU-UHFFFAOYSA-N
MW240.22 g/mol
LogP0.39
Rot. Bonds3

About 1-(2-methoxyethyl)-2-(trifluoromethyl)-1,4-diazepan-5-one

1-(2-methoxyethyl)-2-(trifluoromethyl)-1,4-diazepan-5-one (PubChem CID 115101500) has the molecular formula C9H15F3N2O2 and a molecular weight of 240.22 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-2-(trifluoromethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-methoxyethyl)-2-(trifluoromethyl)-1,4-diazepan-5-one
PubChem CID115101500
Molecular FormulaC9H15F3N2O2
Molecular Weight240.22 g/mol
Exact Mass240.11
IUPAC Name1-(2-methoxyethyl)-2-(trifluoromethyl)-1,4-diazepan-5-one
SMILESCOCCN1CCC(=O)NCC1C(F)(F)F
InChIInChI=1S/C9H15F3N2O2/c1-16-5-4-14-3-2-8(15)13-6-7(14)9(10,11)12/h7H,2-6H2,1H3,(H,13,15)
InChIKeyHHIACELQYZLKSU-UHFFFAOYSA-N
XLogP0.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(2-methoxyethyl)-2-(trifluoromethyl)-1,4-diazepan-5-one (CID 115101500) is 1-(2-methoxyethyl)-2-(trifluoromethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-methoxyethyl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-methoxyethyl)-2-(trifluoromethyl)-1,4-diazepan-5-one is COCCN1CCC(=O)NCC1C(F)(F)F.
What is the InChIKey of 1-(2-methoxyethyl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
The InChIKey is HHIACELQYZLKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O2/c1-16-5-4-14-3-2-8(15)13-6-7(14)9(10,11)12/h7H,2-6H2,1H3,(H,13,15).
What are the key properties of 1-(2-methoxyethyl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
1-(2-methoxyethyl)-2-(trifluoromethyl)-1,4-diazepan-5-one has a molecular weight of 240.22 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-2-(trifluoromethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 115101500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).