2-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,8a-tetrahydro-5H-indolizine-1,3-dione

C18H20F3NO3 — CID 123600544

IUPAC2-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,8a-tetrahydro-5H-indolizine-1,3-dione
SMILESCc1cc(OCC(F)(F)F)cc(C)c1C1C(=O)C2CCCCN2C1=O
InChIInChI=1S/C18H20F3NO3/c1-10-7-12(25-9-18(19,20)21)8-11(2)14(10)15-16(23)13-5-3-4-6-22(13)17(15)24/h7-8,13,15H,3-6,9H2,1-2H3
InChIKeyOBFHTFPSGOLBHT-UHFFFAOYSA-N
MW355.36 g/mol
LogP3.29
Rot. Bonds3

About 2-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,8a-tetrahydro-5H-indolizine-1,3-dione

2-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,8a-tetrahydro-5H-indolizine-1,3-dione (PubChem CID 123600544) has the molecular formula C18H20F3NO3 and a molecular weight of 355.36 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,8a-tetrahydro-5H-indolizine-1,3-dione.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,8a-tetrahydro-5H-indolizine-1,3-dione
PubChem CID123600544
Molecular FormulaC18H20F3NO3
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC Name2-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,8a-tetrahydro-5H-indolizine-1,3-dione
SMILESCc1cc(OCC(F)(F)F)cc(C)c1C1C(=O)C2CCCCN2C1=O
InChIInChI=1S/C18H20F3NO3/c1-10-7-12(25-9-18(19,20)21)8-11(2)14(10)15-16(23)13-5-3-4-6-22(13)17(15)24/h7-8,13,15H,3-6,9H2,1-2H3
InChIKeyOBFHTFPSGOLBHT-UHFFFAOYSA-N
XLogP3.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,8a-tetrahydro-5H-indolizine-1,3-dione?
The IUPAC name of 2-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,8a-tetrahydro-5H-indolizine-1,3-dione (CID 123600544) is 2-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,8a-tetrahydro-5H-indolizine-1,3-dione.
What is the SMILES notation for 2-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,8a-tetrahydro-5H-indolizine-1,3-dione?
The canonical SMILES for 2-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,8a-tetrahydro-5H-indolizine-1,3-dione is Cc1cc(OCC(F)(F)F)cc(C)c1C1C(=O)C2CCCCN2C1=O.
What is the InChIKey of 2-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,8a-tetrahydro-5H-indolizine-1,3-dione?
The InChIKey is OBFHTFPSGOLBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO3/c1-10-7-12(25-9-18(19,20)21)8-11(2)14(10)15-16(23)13-5-3-4-6-22(13)17(15)24/h7-8,13,15H,3-6,9H2,1-2H3.
What are the key properties of 2-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,8a-tetrahydro-5H-indolizine-1,3-dione?
2-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,8a-tetrahydro-5H-indolizine-1,3-dione has a molecular weight of 355.36 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,8a-tetrahydro-5H-indolizine-1,3-dione is sourced from PubChem (CID 123600544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).