(3R,6R,8R)-8-ethyl-6-fluoro-2-(fluoromethyl)-3-thiophen-3-yl-1,2,3,5,6,7-hexahydropyrrolizine

C14H19F2NS — CID 177213275

IUPAC(3R,6R,8R)-8-ethyl-6-fluoro-2-(fluoromethyl)-3-thiophen-3-yl-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC[C@]12CC(CF)[C@H](c3ccsc3)N1C[C@H](F)C2
InChIInChI=1S/C14H19F2NS/c1-2-14-5-11(7-15)13(10-3-4-18-9-10)17(14)8-12(16)6-14/h3-4,9,11-13H,2,5-8H2,1H3/t11?,12-,13+,14-/m1/s1
InChIKeyFCEADNIGNCQUOX-WTUNAVPPSA-N
MW271.38 g/mol
LogP3.97
Rot. Bonds3

About (3R,6R,8R)-8-ethyl-6-fluoro-2-(fluoromethyl)-3-thiophen-3-yl-1,2,3,5,6,7-hexahydropyrrolizine

(3R,6R,8R)-8-ethyl-6-fluoro-2-(fluoromethyl)-3-thiophen-3-yl-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 177213275) has the molecular formula C14H19F2NS and a molecular weight of 271.38 g/mol. Its IUPAC name is (3R,6R,8R)-8-ethyl-6-fluoro-2-(fluoromethyl)-3-thiophen-3-yl-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(3R,6R,8R)-8-ethyl-6-fluoro-2-(fluoromethyl)-3-thiophen-3-yl-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID177213275
Molecular FormulaC14H19F2NS
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name(3R,6R,8R)-8-ethyl-6-fluoro-2-(fluoromethyl)-3-thiophen-3-yl-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC[C@]12CC(CF)[C@H](c3ccsc3)N1C[C@H](F)C2
InChIInChI=1S/C14H19F2NS/c1-2-14-5-11(7-15)13(10-3-4-18-9-10)17(14)8-12(16)6-14/h3-4,9,11-13H,2,5-8H2,1H3/t11?,12-,13+,14-/m1/s1
InChIKeyFCEADNIGNCQUOX-WTUNAVPPSA-N
XLogP3.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,8R)-8-ethyl-6-fluoro-2-(fluoromethyl)-3-thiophen-3-yl-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (3R,6R,8R)-8-ethyl-6-fluoro-2-(fluoromethyl)-3-thiophen-3-yl-1,2,3,5,6,7-hexahydropyrrolizine (CID 177213275) is (3R,6R,8R)-8-ethyl-6-fluoro-2-(fluoromethyl)-3-thiophen-3-yl-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for (3R,6R,8R)-8-ethyl-6-fluoro-2-(fluoromethyl)-3-thiophen-3-yl-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (3R,6R,8R)-8-ethyl-6-fluoro-2-(fluoromethyl)-3-thiophen-3-yl-1,2,3,5,6,7-hexahydropyrrolizine is CC[C@]12CC(CF)[C@H](c3ccsc3)N1C[C@H](F)C2.
What is the InChIKey of (3R,6R,8R)-8-ethyl-6-fluoro-2-(fluoromethyl)-3-thiophen-3-yl-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is FCEADNIGNCQUOX-WTUNAVPPSA-N. The full InChI is InChI=1S/C14H19F2NS/c1-2-14-5-11(7-15)13(10-3-4-18-9-10)17(14)8-12(16)6-14/h3-4,9,11-13H,2,5-8H2,1H3/t11?,12-,13+,14-/m1/s1.
What are the key properties of (3R,6R,8R)-8-ethyl-6-fluoro-2-(fluoromethyl)-3-thiophen-3-yl-1,2,3,5,6,7-hexahydropyrrolizine?
(3R,6R,8R)-8-ethyl-6-fluoro-2-(fluoromethyl)-3-thiophen-3-yl-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 271.38 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,8R)-8-ethyl-6-fluoro-2-(fluoromethyl)-3-thiophen-3-yl-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 177213275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).