6-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane

C10H19F3N2O — CID 63826373

IUPAC6-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane
SMILESCC1CNCCN(CCOCC(F)(F)F)C1
InChIInChI=1S/C10H19F3N2O/c1-9-6-14-2-3-15(7-9)4-5-16-8-10(11,12)13/h9,14H,2-8H2,1H3
InChIKeyCEXLEYHLYDJDGQ-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.11
Rot. Bonds4

About 6-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane

6-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane (PubChem CID 63826373) has the molecular formula C10H19F3N2O and a molecular weight of 240.27 g/mol. Its IUPAC name is 6-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name6-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane
PubChem CID63826373
Molecular FormulaC10H19F3N2O
Molecular Weight240.27 g/mol
Exact Mass240.14
IUPAC Name6-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane
SMILESCC1CNCCN(CCOCC(F)(F)F)C1
InChIInChI=1S/C10H19F3N2O/c1-9-6-14-2-3-15(7-9)4-5-16-8-10(11,12)13/h9,14H,2-8H2,1H3
InChIKeyCEXLEYHLYDJDGQ-UHFFFAOYSA-N
XLogP1.11
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.11
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 6-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane?
The IUPAC name of 6-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane (CID 63826373) is 6-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane.
What is the SMILES notation for 6-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane?
The canonical SMILES for 6-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane is CC1CNCCN(CCOCC(F)(F)F)C1.
What is the InChIKey of 6-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane?
The InChIKey is CEXLEYHLYDJDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2O/c1-9-6-14-2-3-15(7-9)4-5-16-8-10(11,12)13/h9,14H,2-8H2,1H3.
What are the key properties of 6-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane?
6-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane has a molecular weight of 240.27 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane is sourced from PubChem (CID 63826373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).