2-(trifluoromethyl)phenanthro[9,10-b]pyran-4-one

C18H9F3O2 — CID 134910497

IUPAC2-(trifluoromethyl)phenanthro[9,10-b]pyran-4-one
SMILESO=c1cc(C(F)(F)F)oc2c3ccccc3c3ccccc3c12
InChIInChI=1S/C18H9F3O2/c19-18(20,21)15-9-14(22)16-12-7-3-1-5-10(12)11-6-2-4-8-13(11)17(16)23-15/h1-9H
InChIKeyIFUUCIWQEXJOHT-UHFFFAOYSA-N
MW314.26 g/mol
LogP5.12
Rot. Bonds

About 2-(trifluoromethyl)phenanthro[9,10-b]pyran-4-one

2-(trifluoromethyl)phenanthro[9,10-b]pyran-4-one (PubChem CID 134910497) has the molecular formula C18H9F3O2 and a molecular weight of 314.26 g/mol. Its IUPAC name is 2-(trifluoromethyl)phenanthro[9,10-b]pyran-4-one.

Molecular Properties

Compound Name2-(trifluoromethyl)phenanthro[9,10-b]pyran-4-one
PubChem CID134910497
Molecular FormulaC18H9F3O2
Molecular Weight314.26 g/mol
Exact Mass314.06
IUPAC Name2-(trifluoromethyl)phenanthro[9,10-b]pyran-4-one
SMILESO=c1cc(C(F)(F)F)oc2c3ccccc3c3ccccc3c12
InChIInChI=1S/C18H9F3O2/c19-18(20,21)15-9-14(22)16-12-7-3-1-5-10(12)11-6-2-4-8-13(11)17(16)23-15/h1-9H
InChIKeyIFUUCIWQEXJOHT-UHFFFAOYSA-N
XLogP5.12
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.26
LogP ≤ 55.12
H-Bond Donors ≤ 50
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-(trifluoromethyl)phenanthro[9,10-b]pyran-4-one?
The IUPAC name of 2-(trifluoromethyl)phenanthro[9,10-b]pyran-4-one (CID 134910497) is 2-(trifluoromethyl)phenanthro[9,10-b]pyran-4-one.
What is the SMILES notation for 2-(trifluoromethyl)phenanthro[9,10-b]pyran-4-one?
The canonical SMILES for 2-(trifluoromethyl)phenanthro[9,10-b]pyran-4-one is O=c1cc(C(F)(F)F)oc2c3ccccc3c3ccccc3c12.
What is the InChIKey of 2-(trifluoromethyl)phenanthro[9,10-b]pyran-4-one?
The InChIKey is IFUUCIWQEXJOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F3O2/c19-18(20,21)15-9-14(22)16-12-7-3-1-5-10(12)11-6-2-4-8-13(11)17(16)23-15/h1-9H.
What are the key properties of 2-(trifluoromethyl)phenanthro[9,10-b]pyran-4-one?
2-(trifluoromethyl)phenanthro[9,10-b]pyran-4-one has a molecular weight of 314.26 g/mol, XLogP of 5.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)phenanthro[9,10-b]pyran-4-one is sourced from PubChem (CID 134910497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).