1-(2,2-diethyloxan-4-yl)-6-(trifluoromethyl)-1,4-diazepane

C15H27F3N2O — CID 103372116

IUPAC1-(2,2-diethyloxan-4-yl)-6-(trifluoromethyl)-1,4-diazepane
SMILESCCC1(CC)CC(N2CCNCC(C(F)(F)F)C2)CCO1
InChIInChI=1S/C15H27F3N2O/c1-3-14(4-2)9-13(5-8-21-14)20-7-6-19-10-12(11-20)15(16,17)18/h12-13,19H,3-11H2,1-2H3
InChIKeySDOAEOWFFWFLML-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.81
Rot. Bonds3

About 1-(2,2-diethyloxan-4-yl)-6-(trifluoromethyl)-1,4-diazepane

1-(2,2-diethyloxan-4-yl)-6-(trifluoromethyl)-1,4-diazepane (PubChem CID 103372116) has the molecular formula C15H27F3N2O and a molecular weight of 308.39 g/mol. Its IUPAC name is 1-(2,2-diethyloxan-4-yl)-6-(trifluoromethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2,2-diethyloxan-4-yl)-6-(trifluoromethyl)-1,4-diazepane
PubChem CID103372116
Molecular FormulaC15H27F3N2O
Molecular Weight308.39 g/mol
Exact Mass308.21
IUPAC Name1-(2,2-diethyloxan-4-yl)-6-(trifluoromethyl)-1,4-diazepane
SMILESCCC1(CC)CC(N2CCNCC(C(F)(F)F)C2)CCO1
InChIInChI=1S/C15H27F3N2O/c1-3-14(4-2)9-13(5-8-21-14)20-7-6-19-10-12(11-20)15(16,17)18/h12-13,19H,3-11H2,1-2H3
InChIKeySDOAEOWFFWFLML-UHFFFAOYSA-N
XLogP2.81
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethyloxan-4-yl)-6-(trifluoromethyl)-1,4-diazepane?
The IUPAC name of 1-(2,2-diethyloxan-4-yl)-6-(trifluoromethyl)-1,4-diazepane (CID 103372116) is 1-(2,2-diethyloxan-4-yl)-6-(trifluoromethyl)-1,4-diazepane.
What is the SMILES notation for 1-(2,2-diethyloxan-4-yl)-6-(trifluoromethyl)-1,4-diazepane?
The canonical SMILES for 1-(2,2-diethyloxan-4-yl)-6-(trifluoromethyl)-1,4-diazepane is CCC1(CC)CC(N2CCNCC(C(F)(F)F)C2)CCO1.
What is the InChIKey of 1-(2,2-diethyloxan-4-yl)-6-(trifluoromethyl)-1,4-diazepane?
The InChIKey is SDOAEOWFFWFLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N2O/c1-3-14(4-2)9-13(5-8-21-14)20-7-6-19-10-12(11-20)15(16,17)18/h12-13,19H,3-11H2,1-2H3.
What are the key properties of 1-(2,2-diethyloxan-4-yl)-6-(trifluoromethyl)-1,4-diazepane?
1-(2,2-diethyloxan-4-yl)-6-(trifluoromethyl)-1,4-diazepane has a molecular weight of 308.39 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethyloxan-4-yl)-6-(trifluoromethyl)-1,4-diazepane is sourced from PubChem (CID 103372116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).