1-[3-(2,2,4,4-tetrafluoro-3H-1,5-benzodioxepin-7-yl)propyl]pyrrolidine

C16H19F4NO2 — CID 129296033

IUPAC1-[3-(2,2,4,4-tetrafluoro-3H-1,5-benzodioxepin-7-yl)propyl]pyrrolidine
SMILESFC1(F)CC(F)(F)Oc2cc(CCCN3CCCC3)ccc2O1
InChIInChI=1S/C16H19F4NO2/c17-15(18)11-16(19,20)23-14-10-12(5-6-13(14)22-15)4-3-9-21-7-1-2-8-21/h5-6,10H,1-4,7-9,11H2
InChIKeyJSAUBDLNGUNJHZ-UHFFFAOYSA-N
MW333.33 g/mol
LogP4.06
Rot. Bonds4

About 1-[3-(2,2,4,4-tetrafluoro-3H-1,5-benzodioxepin-7-yl)propyl]pyrrolidine

1-[3-(2,2,4,4-tetrafluoro-3H-1,5-benzodioxepin-7-yl)propyl]pyrrolidine (PubChem CID 129296033) has the molecular formula C16H19F4NO2 and a molecular weight of 333.33 g/mol. Its IUPAC name is 1-[3-(2,2,4,4-tetrafluoro-3H-1,5-benzodioxepin-7-yl)propyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-(2,2,4,4-tetrafluoro-3H-1,5-benzodioxepin-7-yl)propyl]pyrrolidine
PubChem CID129296033
Molecular FormulaC16H19F4NO2
Molecular Weight333.33 g/mol
Exact Mass333.14
IUPAC Name1-[3-(2,2,4,4-tetrafluoro-3H-1,5-benzodioxepin-7-yl)propyl]pyrrolidine
SMILESFC1(F)CC(F)(F)Oc2cc(CCCN3CCCC3)ccc2O1
InChIInChI=1S/C16H19F4NO2/c17-15(18)11-16(19,20)23-14-10-12(5-6-13(14)22-15)4-3-9-21-7-1-2-8-21/h5-6,10H,1-4,7-9,11H2
InChIKeyJSAUBDLNGUNJHZ-UHFFFAOYSA-N
XLogP4.06
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2,4,4-tetrafluoro-3H-1,5-benzodioxepin-7-yl)propyl]pyrrolidine?
The IUPAC name of 1-[3-(2,2,4,4-tetrafluoro-3H-1,5-benzodioxepin-7-yl)propyl]pyrrolidine (CID 129296033) is 1-[3-(2,2,4,4-tetrafluoro-3H-1,5-benzodioxepin-7-yl)propyl]pyrrolidine.
What is the SMILES notation for 1-[3-(2,2,4,4-tetrafluoro-3H-1,5-benzodioxepin-7-yl)propyl]pyrrolidine?
The canonical SMILES for 1-[3-(2,2,4,4-tetrafluoro-3H-1,5-benzodioxepin-7-yl)propyl]pyrrolidine is FC1(F)CC(F)(F)Oc2cc(CCCN3CCCC3)ccc2O1.
What is the InChIKey of 1-[3-(2,2,4,4-tetrafluoro-3H-1,5-benzodioxepin-7-yl)propyl]pyrrolidine?
The InChIKey is JSAUBDLNGUNJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F4NO2/c17-15(18)11-16(19,20)23-14-10-12(5-6-13(14)22-15)4-3-9-21-7-1-2-8-21/h5-6,10H,1-4,7-9,11H2.
What are the key properties of 1-[3-(2,2,4,4-tetrafluoro-3H-1,5-benzodioxepin-7-yl)propyl]pyrrolidine?
1-[3-(2,2,4,4-tetrafluoro-3H-1,5-benzodioxepin-7-yl)propyl]pyrrolidine has a molecular weight of 333.33 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2,4,4-tetrafluoro-3H-1,5-benzodioxepin-7-yl)propyl]pyrrolidine is sourced from PubChem (CID 129296033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).