ethane;(8S)-8-ethyl-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine

C13H27F2N — CID 176919647

IUPACethane;(8S)-8-ethyl-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine
SMILESCC.CC.CC[C@@]12CCCN1CC(F)(F)C2
InChIInChI=1S/C9H15F2N.2C2H6/c1-2-8-4-3-5-12(8)7-9(10,11)6-8;2*1-2/h2-7H2,1H3;2*1-2H3/t8-;;/m0../s1
InChIKeyBLUJLENKFFYKCT-JZGIKJSDSA-N
MW235.36 g/mol
LogP4.32
Rot. Bonds1

About ethane;(8S)-8-ethyl-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine

ethane;(8S)-8-ethyl-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine (PubChem CID 176919647) has the molecular formula C13H27F2N and a molecular weight of 235.36 g/mol. Its IUPAC name is ethane;(8S)-8-ethyl-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine.

Molecular Properties

Compound Nameethane;(8S)-8-ethyl-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine
PubChem CID176919647
Molecular FormulaC13H27F2N
Molecular Weight235.36 g/mol
Exact Mass235.21
IUPAC Nameethane;(8S)-8-ethyl-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine
SMILESCC.CC.CC[C@@]12CCCN1CC(F)(F)C2
InChIInChI=1S/C9H15F2N.2C2H6/c1-2-8-4-3-5-12(8)7-9(10,11)6-8;2*1-2/h2-7H2,1H3;2*1-2H3/t8-;;/m0../s1
InChIKeyBLUJLENKFFYKCT-JZGIKJSDSA-N
XLogP4.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methanol;ethane
CID 164904279
2-[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]ethanol
CID 167178790
8-ethyl-1,2,3,5,6,7-hexahydropyrrolizine;hydrofluoride
CID 168881533
ethane;[2-fluoro-8-(methoxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolizin-2-yl]phosphane
CID 168881236
1-(1,3-diethyl-3-methylcyclohexyl)pyrrolidine
CID 129273725
(8aS)-7,7-difluoro-8a-(propan-2-yloxymethyl)-1,2,3,5,6,8-hexahydroindolizine
CID 171769711
(2R,8R)-8-ethyl-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine
CID 163256465
(6S,8S)-1',1'-difluoro-8-(1-iodoethoxymethyl)spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]
CID 177009358
ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 168942817
ethane;8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 159738289
benzene;ethane;(8R)-8-ethyl-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine;fluoromethane
CID 177213011
6,6-difluoro-8-(methoxymethyl)spiro[1,3,5,7-tetrahydropyrrolizine-2,1'-cyclopropane]
CID 170767541

Frequently Asked Questions

What is the IUPAC name of ethane;(8S)-8-ethyl-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine?
The IUPAC name of ethane;(8S)-8-ethyl-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine (CID 176919647) is ethane;(8S)-8-ethyl-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine.
What is the SMILES notation for ethane;(8S)-8-ethyl-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine?
The canonical SMILES for ethane;(8S)-8-ethyl-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine is CC.CC.CC[C@@]12CCCN1CC(F)(F)C2.
What is the InChIKey of ethane;(8S)-8-ethyl-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine?
The InChIKey is BLUJLENKFFYKCT-JZGIKJSDSA-N. The full InChI is InChI=1S/C9H15F2N.2C2H6/c1-2-8-4-3-5-12(8)7-9(10,11)6-8;2*1-2/h2-7H2,1H3;2*1-2H3/t8-;;/m0../s1.
What are the key properties of ethane;(8S)-8-ethyl-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine?
ethane;(8S)-8-ethyl-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine has a molecular weight of 235.36 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(8S)-8-ethyl-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine is sourced from PubChem (CID 176919647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).