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

C24H24F7NO3 — CID 143583358

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene
SMILESFc1ccccc1.O=C1C(CO)CCC2CC(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CN12
InChIInChI=1S/C18H19F6NO3.C6H5F/c19-17(20,21)12-3-10(4-13(5-12)18(22,23)24)9-28-15-6-14-2-1-11(8-26)16(27)25(14)7-15;7-6-4-2-1-3-5-6/h3-5,11,14-15,26H,1-2,6-9H2;1-5H
InChIKeyXLGUSLYMGUJQBE-UHFFFAOYSA-N
MW507.45 g/mol
LogP5.44
Rot. Bonds4

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

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene (PubChem CID 143583358) has the molecular formula C24H24F7NO3 and a molecular weight of 507.45 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene
PubChem CID143583358
Molecular FormulaC24H24F7NO3
Molecular Weight507.45 g/mol
Exact Mass507.16
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene
SMILESFc1ccccc1.O=C1C(CO)CCC2CC(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CN12
InChIInChI=1S/C18H19F6NO3.C6H5F/c19-17(20,21)12-3-10(4-13(5-12)18(22,23)24)9-28-15-6-14-2-1-11(8-26)16(27)25(14)7-15;7-6-4-2-1-3-5-6/h3-5,11,14-15,26H,1-2,6-9H2;1-5H
InChIKeyXLGUSLYMGUJQBE-UHFFFAOYSA-N
XLogP5.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.45
LogP ≤ 55.44
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-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene (CID 143583358) is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(hydroxymethyl)-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-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene is Fc1ccccc1.O=C1C(CO)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-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene?
The InChIKey is XLGUSLYMGUJQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F6NO3.C6H5F/c19-17(20,21)12-3-10(4-13(5-12)18(22,23)24)9-28-15-6-14-2-1-11(8-26)16(27)25(14)7-15;7-6-4-2-1-3-5-6/h3-5,11,14-15,26H,1-2,6-9H2;1-5H.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene?
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene has a molecular weight of 507.45 g/mol, XLogP of 5.44, 4 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-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene is sourced from PubChem (CID 143583358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).