(7R,8aS)-7-propan-2-yl-8a-(trifluoromethyl)-1,2,3,6,7,8-hexahydroindolizin-5-one

C12H18F3NO — CID 102379500

IUPAC(7R,8aS)-7-propan-2-yl-8a-(trifluoromethyl)-1,2,3,6,7,8-hexahydroindolizin-5-one
SMILESCC(C)[C@H]1CC(=O)N2CCC[C@@]2(C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO/c1-8(2)9-6-10(17)16-5-3-4-11(16,7-9)12(13,14)15/h8-9H,3-7H2,1-2H3/t9-,11-/m0/s1
InChIKeyNOKNFBIDZFNBLB-ONGXEEELSA-N
MW249.28 g/mol
LogP2.98
Rot. Bonds1

About (7R,8aS)-7-propan-2-yl-8a-(trifluoromethyl)-1,2,3,6,7,8-hexahydroindolizin-5-one

(7R,8aS)-7-propan-2-yl-8a-(trifluoromethyl)-1,2,3,6,7,8-hexahydroindolizin-5-one (PubChem CID 102379500) has the molecular formula C12H18F3NO and a molecular weight of 249.28 g/mol. Its IUPAC name is (7R,8aS)-7-propan-2-yl-8a-(trifluoromethyl)-1,2,3,6,7,8-hexahydroindolizin-5-one.

Molecular Properties

Compound Name(7R,8aS)-7-propan-2-yl-8a-(trifluoromethyl)-1,2,3,6,7,8-hexahydroindolizin-5-one
PubChem CID102379500
Molecular FormulaC12H18F3NO
Molecular Weight249.28 g/mol
Exact Mass249.13
IUPAC Name(7R,8aS)-7-propan-2-yl-8a-(trifluoromethyl)-1,2,3,6,7,8-hexahydroindolizin-5-one
SMILESCC(C)[C@H]1CC(=O)N2CCC[C@@]2(C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO/c1-8(2)9-6-10(17)16-5-3-4-11(16,7-9)12(13,14)15/h8-9H,3-7H2,1-2H3/t9-,11-/m0/s1
InChIKeyNOKNFBIDZFNBLB-ONGXEEELSA-N
XLogP2.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (7R,8aS)-7-propan-2-yl-8a-(trifluoromethyl)-1,2,3,6,7,8-hexahydroindolizin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-7-propan-2-yl-8a-(trifluoromethyl)-1,2,3,6,7,8-hexahydroindolizin-5-one?
The IUPAC name of (7R,8aS)-7-propan-2-yl-8a-(trifluoromethyl)-1,2,3,6,7,8-hexahydroindolizin-5-one (CID 102379500) is (7R,8aS)-7-propan-2-yl-8a-(trifluoromethyl)-1,2,3,6,7,8-hexahydroindolizin-5-one.
What is the SMILES notation for (7R,8aS)-7-propan-2-yl-8a-(trifluoromethyl)-1,2,3,6,7,8-hexahydroindolizin-5-one?
The canonical SMILES for (7R,8aS)-7-propan-2-yl-8a-(trifluoromethyl)-1,2,3,6,7,8-hexahydroindolizin-5-one is CC(C)[C@H]1CC(=O)N2CCC[C@@]2(C(F)(F)F)C1.
What is the InChIKey of (7R,8aS)-7-propan-2-yl-8a-(trifluoromethyl)-1,2,3,6,7,8-hexahydroindolizin-5-one?
The InChIKey is NOKNFBIDZFNBLB-ONGXEEELSA-N. The full InChI is InChI=1S/C12H18F3NO/c1-8(2)9-6-10(17)16-5-3-4-11(16,7-9)12(13,14)15/h8-9H,3-7H2,1-2H3/t9-,11-/m0/s1.
What are the key properties of (7R,8aS)-7-propan-2-yl-8a-(trifluoromethyl)-1,2,3,6,7,8-hexahydroindolizin-5-one?
(7R,8aS)-7-propan-2-yl-8a-(trifluoromethyl)-1,2,3,6,7,8-hexahydroindolizin-5-one has a molecular weight of 249.28 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-7-propan-2-yl-8a-(trifluoromethyl)-1,2,3,6,7,8-hexahydroindolizin-5-one is sourced from PubChem (CID 102379500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).