3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)-1,4-diazepane

C13H15F5N2 — CID 115565132

IUPAC3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)-1,4-diazepane
SMILESCCC1CN(c2c(F)c(F)c(F)c(F)c2F)CCCN1
InChIInChI=1S/C13H15F5N2/c1-2-7-6-20(5-3-4-19-7)13-11(17)9(15)8(14)10(16)12(13)18/h7,19H,2-6H2,1H3
InChIKeyKJUYFTFREPOFPC-UHFFFAOYSA-N
MW294.27 g/mol
LogP2.96
Rot. Bonds2

About 3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)-1,4-diazepane

3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)-1,4-diazepane (PubChem CID 115565132) has the molecular formula C13H15F5N2 and a molecular weight of 294.27 g/mol. Its IUPAC name is 3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)-1,4-diazepane
PubChem CID115565132
Molecular FormulaC13H15F5N2
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)-1,4-diazepane
SMILESCCC1CN(c2c(F)c(F)c(F)c(F)c2F)CCCN1
InChIInChI=1S/C13H15F5N2/c1-2-7-6-20(5-3-4-19-7)13-11(17)9(15)8(14)10(16)12(13)18/h7,19H,2-6H2,1H3
InChIKeyKJUYFTFREPOFPC-UHFFFAOYSA-N
XLogP2.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)-1,4-diazepane?
The IUPAC name of 3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)-1,4-diazepane (CID 115565132) is 3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)-1,4-diazepane.
What is the SMILES notation for 3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)-1,4-diazepane?
The canonical SMILES for 3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)-1,4-diazepane is CCC1CN(c2c(F)c(F)c(F)c(F)c2F)CCCN1.
What is the InChIKey of 3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)-1,4-diazepane?
The InChIKey is KJUYFTFREPOFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F5N2/c1-2-7-6-20(5-3-4-19-7)13-11(17)9(15)8(14)10(16)12(13)18/h7,19H,2-6H2,1H3.
What are the key properties of 3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)-1,4-diazepane?
3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)-1,4-diazepane has a molecular weight of 294.27 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)-1,4-diazepane is sourced from PubChem (CID 115565132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).