(3R,8aS)-6-ethyl-7,7-difluoro-3-(3-fluorophenyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-5-ol

C16H20F3NO — CID 152909301

IUPAC(3R,8aS)-6-ethyl-7,7-difluoro-3-(3-fluorophenyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-5-ol
SMILESCCC1C(O)N2[C@@H](CC[C@@H]2c2cccc(F)c2)CC1(F)F
InChIInChI=1S/C16H20F3NO/c1-2-13-15(21)20-12(9-16(13,18)19)6-7-14(20)10-4-3-5-11(17)8-10/h3-5,8,12-15,21H,2,6-7,9H2,1H3/t12-,13?,14+,15?/m0/s1
InChIKeyUGWLLJISZBJEIX-FGZQJIAISA-N
MW299.34 g/mol
LogP3.71
Rot. Bonds2

About (3R,8aS)-6-ethyl-7,7-difluoro-3-(3-fluorophenyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-5-ol

(3R,8aS)-6-ethyl-7,7-difluoro-3-(3-fluorophenyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-5-ol (PubChem CID 152909301) has the molecular formula C16H20F3NO and a molecular weight of 299.34 g/mol. Its IUPAC name is (3R,8aS)-6-ethyl-7,7-difluoro-3-(3-fluorophenyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-5-ol.

Molecular Properties

Compound Name(3R,8aS)-6-ethyl-7,7-difluoro-3-(3-fluorophenyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-5-ol
PubChem CID152909301
Molecular FormulaC16H20F3NO
Molecular Weight299.34 g/mol
Exact Mass299.15
IUPAC Name(3R,8aS)-6-ethyl-7,7-difluoro-3-(3-fluorophenyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-5-ol
SMILESCCC1C(O)N2[C@@H](CC[C@@H]2c2cccc(F)c2)CC1(F)F
InChIInChI=1S/C16H20F3NO/c1-2-13-15(21)20-12(9-16(13,18)19)6-7-14(20)10-4-3-5-11(17)8-10/h3-5,8,12-15,21H,2,6-7,9H2,1H3/t12-,13?,14+,15?/m0/s1
InChIKeyUGWLLJISZBJEIX-FGZQJIAISA-N
XLogP3.71
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,8aS)-6-ethyl-7,7-difluoro-3-(3-fluorophenyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-5-ol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3R,8aS)-6-ethyl-7,7-difluoro-3-(3-fluorophenyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-5-ol?
The IUPAC name of (3R,8aS)-6-ethyl-7,7-difluoro-3-(3-fluorophenyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-5-ol (CID 152909301) is (3R,8aS)-6-ethyl-7,7-difluoro-3-(3-fluorophenyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-5-ol.
What is the SMILES notation for (3R,8aS)-6-ethyl-7,7-difluoro-3-(3-fluorophenyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-5-ol?
The canonical SMILES for (3R,8aS)-6-ethyl-7,7-difluoro-3-(3-fluorophenyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-5-ol is CCC1C(O)N2[C@@H](CC[C@@H]2c2cccc(F)c2)CC1(F)F.
What is the InChIKey of (3R,8aS)-6-ethyl-7,7-difluoro-3-(3-fluorophenyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-5-ol?
The InChIKey is UGWLLJISZBJEIX-FGZQJIAISA-N. The full InChI is InChI=1S/C16H20F3NO/c1-2-13-15(21)20-12(9-16(13,18)19)6-7-14(20)10-4-3-5-11(17)8-10/h3-5,8,12-15,21H,2,6-7,9H2,1H3/t12-,13?,14+,15?/m0/s1.
What are the key properties of (3R,8aS)-6-ethyl-7,7-difluoro-3-(3-fluorophenyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-5-ol?
(3R,8aS)-6-ethyl-7,7-difluoro-3-(3-fluorophenyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-5-ol has a molecular weight of 299.34 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aS)-6-ethyl-7,7-difluoro-3-(3-fluorophenyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-5-ol is sourced from PubChem (CID 152909301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).