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

C18H20F3NO3 — CID 59612066

IUPAC2-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1-hydroxy-6,7,8,8a-tetrahydro-5H-indolizin-3-one
SMILESCc1cc(OCC(F)(F)F)cc(C)c1C1=C(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/h7-8,13,23H,3-6,9H2,1-2H3
InChIKeyBLOOTVGORQQTOP-UHFFFAOYSA-N
MW355.36 g/mol
LogP3.91
Rot. Bonds3

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

2-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1-hydroxy-6,7,8,8a-tetrahydro-5H-indolizin-3-one (PubChem CID 59612066) 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]-1-hydroxy-6,7,8,8a-tetrahydro-5H-indolizin-3-one.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1-hydroxy-6,7,8,8a-tetrahydro-5H-indolizin-3-one
PubChem CID59612066
Molecular FormulaC18H20F3NO3
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC Name2-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1-hydroxy-6,7,8,8a-tetrahydro-5H-indolizin-3-one
SMILESCc1cc(OCC(F)(F)F)cc(C)c1C1=C(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/h7-8,13,23H,3-6,9H2,1-2H3
InChIKeyBLOOTVGORQQTOP-UHFFFAOYSA-N
XLogP3.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1-hydroxy-6,7,8,8a-tetrahydro-5H-indolizin-3-one?
The IUPAC name of 2-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1-hydroxy-6,7,8,8a-tetrahydro-5H-indolizin-3-one (CID 59612066) is 2-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1-hydroxy-6,7,8,8a-tetrahydro-5H-indolizin-3-one.
What is the SMILES notation for 2-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1-hydroxy-6,7,8,8a-tetrahydro-5H-indolizin-3-one?
The canonical SMILES for 2-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1-hydroxy-6,7,8,8a-tetrahydro-5H-indolizin-3-one is Cc1cc(OCC(F)(F)F)cc(C)c1C1=C(O)C2CCCCN2C1=O.
What is the InChIKey of 2-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1-hydroxy-6,7,8,8a-tetrahydro-5H-indolizin-3-one?
The InChIKey is BLOOTVGORQQTOP-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/h7-8,13,23H,3-6,9H2,1-2H3.
What are the key properties of 2-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1-hydroxy-6,7,8,8a-tetrahydro-5H-indolizin-3-one?
2-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1-hydroxy-6,7,8,8a-tetrahydro-5H-indolizin-3-one has a molecular weight of 355.36 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 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]-1-hydroxy-6,7,8,8a-tetrahydro-5H-indolizin-3-one is sourced from PubChem (CID 59612066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).