7-(difluoromethyl)-2,2,3,3,6-pentafluoroinden-1-one;7-(difluoromethyl)-2,2,3,3-tetrafluoro-6-[(5-fluoro-3-pyridinyl)oxy]inden-1-one;5-fluoropyridin-3-ol

C30H13F15N2O4 — CID 163634021

IUPAC7-(difluoromethyl)-2,2,3,3,6-pentafluoroinden-1-one;7-(difluoromethyl)-2,2,3,3-tetrafluoro-6-[(5-fluoro-3-pyridinyl)oxy]inden-1-one;5-fluoropyridin-3-ol
SMILESO=C1c2c(ccc(F)c2C(F)F)C(F)(F)C1(F)F.O=C1c2c(ccc(Oc3cncc(F)c3)c2C(F)F)C(F)(F)C1(F)F.Oc1cncc(F)c1
InChIInChI=1S/C15H6F7NO2.C10H3F7O.C5H4FNO/c16-6-3-7(5-23-4-6)25-9-2-1-8-10(11(9)13(17)18)12(24)15(21,22)14(8,19)20;11-4-2-1-3-5(6(4)8(12)13)7(18)10(16,17)9(3,14)15;6-4-1-5(8)3-7-2-4/h1-5,13H;1-2,8H;1-3,8H
InChIKeyHYNZSGKBEQTKTN-UHFFFAOYSA-N
MW750.41 g/mol
LogP9.49
Rot. Bonds4

About 7-(difluoromethyl)-2,2,3,3,6-pentafluoroinden-1-one;7-(difluoromethyl)-2,2,3,3-tetrafluoro-6-[(5-fluoro-3-pyridinyl)oxy]inden-1-one;5-fluoropyridin-3-ol

7-(difluoromethyl)-2,2,3,3,6-pentafluoroinden-1-one;7-(difluoromethyl)-2,2,3,3-tetrafluoro-6-[(5-fluoro-3-pyridinyl)oxy]inden-1-one;5-fluoropyridin-3-ol (PubChem CID 163634021) has the molecular formula C30H13F15N2O4 and a molecular weight of 750.41 g/mol. Its IUPAC name is 7-(difluoromethyl)-2,2,3,3,6-pentafluoroinden-1-one;7-(difluoromethyl)-2,2,3,3-tetrafluoro-6-[(5-fluoro-3-pyridinyl)oxy]inden-1-one;5-fluoropyridin-3-ol.

Molecular Properties

Compound Name7-(difluoromethyl)-2,2,3,3,6-pentafluoroinden-1-one;7-(difluoromethyl)-2,2,3,3-tetrafluoro-6-[(5-fluoro-3-pyridinyl)oxy]inden-1-one;5-fluoropyridin-3-ol
PubChem CID163634021
Molecular FormulaC30H13F15N2O4
Molecular Weight750.41 g/mol
Exact Mass750.06
IUPAC Name7-(difluoromethyl)-2,2,3,3,6-pentafluoroinden-1-one;7-(difluoromethyl)-2,2,3,3-tetrafluoro-6-[(5-fluoro-3-pyridinyl)oxy]inden-1-one;5-fluoropyridin-3-ol
SMILESO=C1c2c(ccc(F)c2C(F)F)C(F)(F)C1(F)F.O=C1c2c(ccc(Oc3cncc(F)c3)c2C(F)F)C(F)(F)C1(F)F.Oc1cncc(F)c1
InChIInChI=1S/C15H6F7NO2.C10H3F7O.C5H4FNO/c16-6-3-7(5-23-4-6)25-9-2-1-8-10(11(9)13(17)18)12(24)15(21,22)14(8,19)20;11-4-2-1-3-5(6(4)8(12)13)7(18)10(16,17)9(3,14)15;6-4-1-5(8)3-7-2-4/h1-5,13H;1-2,8H;1-3,8H
InChIKeyHYNZSGKBEQTKTN-UHFFFAOYSA-N
XLogP9.49
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.41
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethyl)-2,2,3,3,6-pentafluoroinden-1-one;7-(difluoromethyl)-2,2,3,3-tetrafluoro-6-[(5-fluoro-3-pyridinyl)oxy]inden-1-one;5-fluoropyridin-3-ol?
The IUPAC name of 7-(difluoromethyl)-2,2,3,3,6-pentafluoroinden-1-one;7-(difluoromethyl)-2,2,3,3-tetrafluoro-6-[(5-fluoro-3-pyridinyl)oxy]inden-1-one;5-fluoropyridin-3-ol (CID 163634021) is 7-(difluoromethyl)-2,2,3,3,6-pentafluoroinden-1-one;7-(difluoromethyl)-2,2,3,3-tetrafluoro-6-[(5-fluoro-3-pyridinyl)oxy]inden-1-one;5-fluoropyridin-3-ol.
What is the SMILES notation for 7-(difluoromethyl)-2,2,3,3,6-pentafluoroinden-1-one;7-(difluoromethyl)-2,2,3,3-tetrafluoro-6-[(5-fluoro-3-pyridinyl)oxy]inden-1-one;5-fluoropyridin-3-ol?
The canonical SMILES for 7-(difluoromethyl)-2,2,3,3,6-pentafluoroinden-1-one;7-(difluoromethyl)-2,2,3,3-tetrafluoro-6-[(5-fluoro-3-pyridinyl)oxy]inden-1-one;5-fluoropyridin-3-ol is O=C1c2c(ccc(F)c2C(F)F)C(F)(F)C1(F)F.O=C1c2c(ccc(Oc3cncc(F)c3)c2C(F)F)C(F)(F)C1(F)F.Oc1cncc(F)c1.
What is the InChIKey of 7-(difluoromethyl)-2,2,3,3,6-pentafluoroinden-1-one;7-(difluoromethyl)-2,2,3,3-tetrafluoro-6-[(5-fluoro-3-pyridinyl)oxy]inden-1-one;5-fluoropyridin-3-ol?
The InChIKey is HYNZSGKBEQTKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6F7NO2.C10H3F7O.C5H4FNO/c16-6-3-7(5-23-4-6)25-9-2-1-8-10(11(9)13(17)18)12(24)15(21,22)14(8,19)20;11-4-2-1-3-5(6(4)8(12)13)7(18)10(16,17)9(3,14)15;6-4-1-5(8)3-7-2-4/h1-5,13H;1-2,8H;1-3,8H.
What are the key properties of 7-(difluoromethyl)-2,2,3,3,6-pentafluoroinden-1-one;7-(difluoromethyl)-2,2,3,3-tetrafluoro-6-[(5-fluoro-3-pyridinyl)oxy]inden-1-one;5-fluoropyridin-3-ol?
7-(difluoromethyl)-2,2,3,3,6-pentafluoroinden-1-one;7-(difluoromethyl)-2,2,3,3-tetrafluoro-6-[(5-fluoro-3-pyridinyl)oxy]inden-1-one;5-fluoropyridin-3-ol has a molecular weight of 750.41 g/mol, XLogP of 9.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethyl)-2,2,3,3,6-pentafluoroinden-1-one;7-(difluoromethyl)-2,2,3,3-tetrafluoro-6-[(5-fluoro-3-pyridinyl)oxy]inden-1-one;5-fluoropyridin-3-ol is sourced from PubChem (CID 163634021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).