(8aS)-7,7-difluoro-8a-(propan-2-yloxymethyl)-1,2,3,5,6,8-hexahydroindolizine

C12H21F2NO — CID 171769711

IUPAC(8aS)-7,7-difluoro-8a-(propan-2-yloxymethyl)-1,2,3,5,6,8-hexahydroindolizine
SMILESCC(C)OC[C@@]12CCCN1CCC(F)(F)C2
InChIInChI=1S/C12H21F2NO/c1-10(2)16-9-11-4-3-6-15(11)7-5-12(13,14)8-11/h10H,3-9H2,1-2H3/t11-/m0/s1
InChIKeyHFNKYKZBVGHJSU-NSHDSACASA-N
MW233.30 g/mol
LogP2.68
Rot. Bonds3

About (8aS)-7,7-difluoro-8a-(propan-2-yloxymethyl)-1,2,3,5,6,8-hexahydroindolizine

(8aS)-7,7-difluoro-8a-(propan-2-yloxymethyl)-1,2,3,5,6,8-hexahydroindolizine (PubChem CID 171769711) has the molecular formula C12H21F2NO and a molecular weight of 233.30 g/mol. Its IUPAC name is (8aS)-7,7-difluoro-8a-(propan-2-yloxymethyl)-1,2,3,5,6,8-hexahydroindolizine.

Molecular Properties

Compound Name(8aS)-7,7-difluoro-8a-(propan-2-yloxymethyl)-1,2,3,5,6,8-hexahydroindolizine
PubChem CID171769711
Molecular FormulaC12H21F2NO
Molecular Weight233.30 g/mol
Exact Mass233.16
IUPAC Name(8aS)-7,7-difluoro-8a-(propan-2-yloxymethyl)-1,2,3,5,6,8-hexahydroindolizine
SMILESCC(C)OC[C@@]12CCCN1CCC(F)(F)C2
InChIInChI=1S/C12H21F2NO/c1-10(2)16-9-11-4-3-6-15(11)7-5-12(13,14)8-11/h10H,3-9H2,1-2H3/t11-/m0/s1
InChIKeyHFNKYKZBVGHJSU-NSHDSACASA-N
XLogP2.68
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8aS)-7,7-difluoro-8a-(propan-2-yloxymethyl)-1,2,3,5,6,8-hexahydroindolizine?
The IUPAC name of (8aS)-7,7-difluoro-8a-(propan-2-yloxymethyl)-1,2,3,5,6,8-hexahydroindolizine (CID 171769711) is (8aS)-7,7-difluoro-8a-(propan-2-yloxymethyl)-1,2,3,5,6,8-hexahydroindolizine.
What is the SMILES notation for (8aS)-7,7-difluoro-8a-(propan-2-yloxymethyl)-1,2,3,5,6,8-hexahydroindolizine?
The canonical SMILES for (8aS)-7,7-difluoro-8a-(propan-2-yloxymethyl)-1,2,3,5,6,8-hexahydroindolizine is CC(C)OC[C@@]12CCCN1CCC(F)(F)C2.
What is the InChIKey of (8aS)-7,7-difluoro-8a-(propan-2-yloxymethyl)-1,2,3,5,6,8-hexahydroindolizine?
The InChIKey is HFNKYKZBVGHJSU-NSHDSACASA-N. The full InChI is InChI=1S/C12H21F2NO/c1-10(2)16-9-11-4-3-6-15(11)7-5-12(13,14)8-11/h10H,3-9H2,1-2H3/t11-/m0/s1.
What are the key properties of (8aS)-7,7-difluoro-8a-(propan-2-yloxymethyl)-1,2,3,5,6,8-hexahydroindolizine?
(8aS)-7,7-difluoro-8a-(propan-2-yloxymethyl)-1,2,3,5,6,8-hexahydroindolizine has a molecular weight of 233.30 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7,7-difluoro-8a-(propan-2-yloxymethyl)-1,2,3,5,6,8-hexahydroindolizine is sourced from PubChem (CID 171769711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).