1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-3-methyl-1,4-diazepane

C15H20F2N2O2 — CID 64943675

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-3-methyl-1,4-diazepane
SMILESCCC1(C)CN(c2ccc3c(c2)OC(F)(F)O3)CCCN1
InChIInChI=1S/C15H20F2N2O2/c1-3-14(2)10-19(8-4-7-18-14)11-5-6-12-13(9-11)21-15(16,17)20-12/h5-6,9,18H,3-4,7-8,10H2,1-2H3
InChIKeyRRGRVMQCEYSVGG-UHFFFAOYSA-N
MW298.33 g/mol
LogP2.98
Rot. Bonds2

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-3-methyl-1,4-diazepane

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-3-methyl-1,4-diazepane (PubChem CID 64943675) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-3-methyl-1,4-diazepane
PubChem CID64943675
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-3-methyl-1,4-diazepane
SMILESCCC1(C)CN(c2ccc3c(c2)OC(F)(F)O3)CCCN1
InChIInChI=1S/C15H20F2N2O2/c1-3-14(2)10-19(8-4-7-18-14)11-5-6-12-13(9-11)21-15(16,17)20-12/h5-6,9,18H,3-4,7-8,10H2,1-2H3
InChIKeyRRGRVMQCEYSVGG-UHFFFAOYSA-N
XLogP2.98
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-3-methyl-1,4-diazepane?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-3-methyl-1,4-diazepane (CID 64943675) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-3-methyl-1,4-diazepane.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-3-methyl-1,4-diazepane?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-3-methyl-1,4-diazepane is CCC1(C)CN(c2ccc3c(c2)OC(F)(F)O3)CCCN1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-3-methyl-1,4-diazepane?
The InChIKey is RRGRVMQCEYSVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-3-14(2)10-19(8-4-7-18-14)11-5-6-12-13(9-11)21-15(16,17)20-12/h5-6,9,18H,3-4,7-8,10H2,1-2H3.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-3-methyl-1,4-diazepane?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-3-methyl-1,4-diazepane has a molecular weight of 298.33 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-3-methyl-1,4-diazepane is sourced from PubChem (CID 64943675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).