2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene

C23H22F7NO3 — CID 143583416

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene
SMILESFc1ccccc1.O=C1C(O)CCC2CC(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CN12
InChIInChI=1S/C17H17F6NO3.C6H5F/c18-16(19,20)10-3-9(4-11(5-10)17(21,22)23)8-27-13-6-12-1-2-14(25)15(26)24(12)7-13;7-6-4-2-1-3-5-6/h3-5,12-14,25H,1-2,6-8H2;1-5H
InChIKeyDRLUTGQKZMWISX-UHFFFAOYSA-N
MW493.42 g/mol
LogP5.19
Rot. Bonds3

About 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene (PubChem CID 143583416) has the molecular formula C23H22F7NO3 and a molecular weight of 493.42 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene
PubChem CID143583416
Molecular FormulaC23H22F7NO3
Molecular Weight493.42 g/mol
Exact Mass493.15
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene
SMILESFc1ccccc1.O=C1C(O)CCC2CC(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CN12
InChIInChI=1S/C17H17F6NO3.C6H5F/c18-16(19,20)10-3-9(4-11(5-10)17(21,22)23)8-27-13-6-12-1-2-14(25)15(26)24(12)7-13;7-6-4-2-1-3-5-6/h3-5,12-14,25H,1-2,6-8H2;1-5H
InChIKeyDRLUTGQKZMWISX-UHFFFAOYSA-N
XLogP5.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.42
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene (CID 143583416) is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene is Fc1ccccc1.O=C1C(O)CCC2CC(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CN12.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene?
The InChIKey is DRLUTGQKZMWISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F6NO3.C6H5F/c18-16(19,20)10-3-9(4-11(5-10)17(21,22)23)8-27-13-6-12-1-2-14(25)15(26)24(12)7-13;7-6-4-2-1-3-5-6/h3-5,12-14,25H,1-2,6-8H2;1-5H.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene?
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene has a molecular weight of 493.42 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene is sourced from PubChem (CID 143583416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).