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

C20H17F6NO2 — CID 46866594

IUPAC5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6-one
SMILESCCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C20H17F6NO2/c1-2-3-10-27-16-9-8-12(18(29,19(21,22)23)20(24,25)26)11-15(16)13-6-4-5-7-14(13)17(27)28/h4-9,11,29H,2-3,10H2,1H3
InChIKeyVDHXRGDGOVVIMJ-UHFFFAOYSA-N
MW417.35 g/mol
LogP5.27
Rot. Bonds4

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

5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6-one (PubChem CID 46866594) has the molecular formula C20H17F6NO2 and a molecular weight of 417.35 g/mol. Its IUPAC name is 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6-one.

Molecular Properties

Compound Name5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6-one
PubChem CID46866594
Molecular FormulaC20H17F6NO2
Molecular Weight417.35 g/mol
Exact Mass417.12
IUPAC Name5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6-one
SMILESCCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C20H17F6NO2/c1-2-3-10-27-16-9-8-12(18(29,19(21,22)23)20(24,25)26)11-15(16)13-6-4-5-7-14(13)17(27)28/h4-9,11,29H,2-3,10H2,1H3
InChIKeyVDHXRGDGOVVIMJ-UHFFFAOYSA-N
XLogP5.27
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.35
LogP ≤ 55.27
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 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6-one?
The IUPAC name of 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6-one (CID 46866594) is 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6-one.
What is the SMILES notation for 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6-one?
The canonical SMILES for 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6-one is CCCCn1c(=O)c2ccccc2c2cc(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)phenanthridin-6-one?
The InChIKey is VDHXRGDGOVVIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6NO2/c1-2-3-10-27-16-9-8-12(18(29,19(21,22)23)20(24,25)26)11-15(16)13-6-4-5-7-14(13)17(27)28/h4-9,11,29H,2-3,10H2,1H3.
What are the key properties of 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6-one?
5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6-one has a molecular weight of 417.35 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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)phenanthridin-6-one is sourced from PubChem (CID 46866594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).