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

C16H9F6NO2 — CID 25132505

IUPAC2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5H-phenanthridin-6-one
SMILESO=c1[nH]c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2c2ccccc12
InChIInChI=1S/C16H9F6NO2/c17-15(18,19)14(25,16(20,21)22)8-5-6-12-11(7-8)9-3-1-2-4-10(9)13(24)23-12/h1-7,25H,(H,23,24)
InChIKeyNKLTUBXOEGMKJS-UHFFFAOYSA-N
MW361.24 g/mol
LogP3.99
Rot. Bonds1

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

2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5H-phenanthridin-6-one (PubChem CID 25132505) has the molecular formula C16H9F6NO2 and a molecular weight of 361.24 g/mol. Its IUPAC name is 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5H-phenanthridin-6-one.

Molecular Properties

Compound Name2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5H-phenanthridin-6-one
PubChem CID25132505
Molecular FormulaC16H9F6NO2
Molecular Weight361.24 g/mol
Exact Mass361.05
IUPAC Name2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5H-phenanthridin-6-one
SMILESO=c1[nH]c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2c2ccccc12
InChIInChI=1S/C16H9F6NO2/c17-15(18,19)14(25,16(20,21)22)8-5-6-12-11(7-8)9-3-1-2-4-10(9)13(24)23-12/h1-7,25H,(H,23,24)
InChIKeyNKLTUBXOEGMKJS-UHFFFAOYSA-N
XLogP3.99
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-5H-phenanthridin-6-one?
The IUPAC name of 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5H-phenanthridin-6-one (CID 25132505) is 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5H-phenanthridin-6-one.
What is the SMILES notation for 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5H-phenanthridin-6-one?
The canonical SMILES for 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5H-phenanthridin-6-one is O=c1[nH]c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2c2ccccc12.
What is the InChIKey of 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5H-phenanthridin-6-one?
The InChIKey is NKLTUBXOEGMKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F6NO2/c17-15(18,19)14(25,16(20,21)22)8-5-6-12-11(7-8)9-3-1-2-4-10(9)13(24)23-12/h1-7,25H,(H,23,24).
What are the key properties of 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5H-phenanthridin-6-one?
2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5H-phenanthridin-6-one has a molecular weight of 361.24 g/mol, XLogP of 3.99, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5H-phenanthridin-6-one is sourced from PubChem (CID 25132505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).