2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2,2,2-trifluoroethyl)phenanthridin-6-one

C18H10F9NO2 — CID 25132504

IUPAC2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2,2,2-trifluoroethyl)phenanthridin-6-one
SMILESO=c1c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2n1CC(F)(F)F
InChIInChI=1S/C18H10F9NO2/c19-15(20,21)8-28-13-6-5-9(16(30,17(22,23)24)18(25,26)27)7-12(13)10-3-1-2-4-11(10)14(28)29/h1-7,30H,8H2
InChIKeyQLZRAJAUJHVGPR-UHFFFAOYSA-N
MW443.27 g/mol
LogP5.03
Rot. Bonds2

About 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2,2,2-trifluoroethyl)phenanthridin-6-one

2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2,2,2-trifluoroethyl)phenanthridin-6-one (PubChem CID 25132504) has the molecular formula C18H10F9NO2 and a molecular weight of 443.27 g/mol. Its IUPAC name is 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2,2,2-trifluoroethyl)phenanthridin-6-one.

Molecular Properties

Compound Name2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2,2,2-trifluoroethyl)phenanthridin-6-one
PubChem CID25132504
Molecular FormulaC18H10F9NO2
Molecular Weight443.27 g/mol
Exact Mass443.06
IUPAC Name2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2,2,2-trifluoroethyl)phenanthridin-6-one
SMILESO=c1c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2n1CC(F)(F)F
InChIInChI=1S/C18H10F9NO2/c19-15(20,21)8-28-13-6-5-9(16(30,17(22,23)24)18(25,26)27)7-12(13)10-3-1-2-4-11(10)14(28)29/h1-7,30H,8H2
InChIKeyQLZRAJAUJHVGPR-UHFFFAOYSA-N
XLogP5.03
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.27
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2,2,2-trifluoroethyl)phenanthridin-6-one?
The IUPAC name of 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2,2,2-trifluoroethyl)phenanthridin-6-one (CID 25132504) is 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2,2,2-trifluoroethyl)phenanthridin-6-one.
What is the SMILES notation for 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2,2,2-trifluoroethyl)phenanthridin-6-one?
The canonical SMILES for 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2,2,2-trifluoroethyl)phenanthridin-6-one is O=c1c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2n1CC(F)(F)F.
What is the InChIKey of 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2,2,2-trifluoroethyl)phenanthridin-6-one?
The InChIKey is QLZRAJAUJHVGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F9NO2/c19-15(20,21)8-28-13-6-5-9(16(30,17(22,23)24)18(25,26)27)7-12(13)10-3-1-2-4-11(10)14(28)29/h1-7,30H,8H2.
What are the key properties of 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2,2,2-trifluoroethyl)phenanthridin-6-one?
2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2,2,2-trifluoroethyl)phenanthridin-6-one has a molecular weight of 443.27 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2,2,2-trifluoroethyl)phenanthridin-6-one is sourced from PubChem (CID 25132504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).