5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9-hydroxyphenanthridin-6-one

C20H17F6NO3 — CID 90656127

IUPAC5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9-hydroxyphenanthridin-6-one
SMILESCCCCn1c(=O)c2ccc(O)cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C20H17F6NO3/c1-2-3-8-27-16-7-4-11(18(30,19(21,22)23)20(24,25)26)9-15(16)14-10-12(28)5-6-13(14)17(27)29/h4-7,9-10,28,30H,2-3,8H2,1H3
InChIKeyFTIWKFVIWFZGBL-UHFFFAOYSA-N
MW433.35 g/mol
LogP4.97
Rot. Bonds4

About 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9-hydroxyphenanthridin-6-one

5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9-hydroxyphenanthridin-6-one (PubChem CID 90656127) has the molecular formula C20H17F6NO3 and a molecular weight of 433.35 g/mol. Its IUPAC name is 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9-hydroxyphenanthridin-6-one.

Molecular Properties

Compound Name5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9-hydroxyphenanthridin-6-one
PubChem CID90656127
Molecular FormulaC20H17F6NO3
Molecular Weight433.35 g/mol
Exact Mass433.11
IUPAC Name5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9-hydroxyphenanthridin-6-one
SMILESCCCCn1c(=O)c2ccc(O)cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C20H17F6NO3/c1-2-3-8-27-16-7-4-11(18(30,19(21,22)23)20(24,25)26)9-15(16)14-10-12(28)5-6-13(14)17(27)29/h4-7,9-10,28,30H,2-3,8H2,1H3
InChIKeyFTIWKFVIWFZGBL-UHFFFAOYSA-N
XLogP4.97
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9-hydroxyphenanthridin-6-one?
The IUPAC name of 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9-hydroxyphenanthridin-6-one (CID 90656127) is 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9-hydroxyphenanthridin-6-one.
What is the SMILES notation for 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9-hydroxyphenanthridin-6-one?
The canonical SMILES for 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9-hydroxyphenanthridin-6-one is CCCCn1c(=O)c2ccc(O)cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21.
What is the InChIKey of 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9-hydroxyphenanthridin-6-one?
The InChIKey is FTIWKFVIWFZGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6NO3/c1-2-3-8-27-16-7-4-11(18(30,19(21,22)23)20(24,25)26)9-15(16)14-10-12(28)5-6-13(14)17(27)29/h4-7,9-10,28,30H,2-3,8H2,1H3.
What are the key properties of 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9-hydroxyphenanthridin-6-one?
5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9-hydroxyphenanthridin-6-one has a molecular weight of 433.35 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9-hydroxyphenanthridin-6-one is sourced from PubChem (CID 90656127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).