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

C14H18F2N2O2 — CID 64943674

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane
SMILESCCC1CN(c2ccc3c(c2)OC(F)(F)O3)CCCN1
InChIInChI=1S/C14H18F2N2O2/c1-2-10-9-18(7-3-6-17-10)11-4-5-12-13(8-11)20-14(15,16)19-12/h4-5,8,10,17H,2-3,6-7,9H2,1H3
InChIKeyOLHSELTVIIFCNA-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.59
Rot. Bonds2

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

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane (PubChem CID 64943674) has the molecular formula C14H18F2N2O2 and a molecular weight of 284.31 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane
PubChem CID64943674
Molecular FormulaC14H18F2N2O2
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane
SMILESCCC1CN(c2ccc3c(c2)OC(F)(F)O3)CCCN1
InChIInChI=1S/C14H18F2N2O2/c1-2-10-9-18(7-3-6-17-10)11-4-5-12-13(8-11)20-14(15,16)19-12/h4-5,8,10,17H,2-3,6-7,9H2,1H3
InChIKeyOLHSELTVIIFCNA-UHFFFAOYSA-N
XLogP2.59
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.59
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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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane
CID 64945495
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-methylpropyl)piperazine
CID 64923799
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpiperazine
CID 64926368
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-3-methyl-1,4-diazepane
CID 64943675
1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine
CID 175743127
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-propan-2-ylpiperazine
CID 64926165
3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane
CID 114840926
1-(3-chloro-4-methoxyphenyl)-3-ethyl-1,4-diazepane
CID 64943773
3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane
CID 64943135
3-ethyl-1-[3-(trifluoromethoxy)phenyl]-1,4-diazepane
CID 64943718
3-ethyl-1-(3-fluoro-4-methylphenyl)piperazine
CID 64925990
1-(2,6-difluorophenyl)-3-ethyl-1,4-diazepane
CID 64943922

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane (CID 64943674) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane is CCC1CN(c2ccc3c(c2)OC(F)(F)O3)CCCN1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane?
The InChIKey is OLHSELTVIIFCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2/c1-2-10-9-18(7-3-6-17-10)11-4-5-12-13(8-11)20-14(15,16)19-12/h4-5,8,10,17H,2-3,6-7,9H2,1H3.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane has a molecular weight of 284.31 g/mol, XLogP of 2.59, 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-1,4-diazepane is sourced from PubChem (CID 64943674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).