3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-2-one

C10H17F3N2O2 — CID 63258953

IUPAC3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-2-one
SMILESCC1NCCCN(CCOCC(F)(F)F)C1=O
InChIInChI=1S/C10H17F3N2O2/c1-8-9(16)15(4-2-3-14-8)5-6-17-7-10(11,12)13/h8,14H,2-7H2,1H3
InChIKeyWGTLRIDVPWTXFJ-UHFFFAOYSA-N
MW254.25 g/mol
LogP0.78
Rot. Bonds4

About 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-2-one

3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-2-one (PubChem CID 63258953) has the molecular formula C10H17F3N2O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-2-one
PubChem CID63258953
Molecular FormulaC10H17F3N2O2
Molecular Weight254.25 g/mol
Exact Mass254.12
IUPAC Name3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-2-one
SMILESCC1NCCCN(CCOCC(F)(F)F)C1=O
InChIInChI=1S/C10H17F3N2O2/c1-8-9(16)15(4-2-3-14-8)5-6-17-7-10(11,12)13/h8,14H,2-7H2,1H3
InChIKeyWGTLRIDVPWTXFJ-UHFFFAOYSA-N
XLogP0.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-2-one?
The IUPAC name of 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-2-one (CID 63258953) is 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-2-one.
What is the SMILES notation for 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-2-one?
The canonical SMILES for 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-2-one is CC1NCCCN(CCOCC(F)(F)F)C1=O.
What is the InChIKey of 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-2-one?
The InChIKey is WGTLRIDVPWTXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O2/c1-8-9(16)15(4-2-3-14-8)5-6-17-7-10(11,12)13/h8,14H,2-7H2,1H3.
What are the key properties of 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-2-one?
3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-2-one has a molecular weight of 254.25 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-2-one is sourced from PubChem (CID 63258953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).