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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Related Compounds

2-(trifluoromethyl)benzo[h]chromen-4-one
CID 830122
3-(trifluoromethyl)pyrano[3,2-f]quinolin-1-one
CID 134855870
5-methoxy-2-(trifluoromethyl)chromen-4-one
CID 134855912
6-chloro-2-(trifluoromethyl)chromen-4-one
CID 746049
6-hydroxy-4-oxo-2-(trifluoromethyl)chromene-5-carbaldehyde
CID 134828242
6,8-dimethoxy-2-(trifluoromethyl)chromen-4-one
CID 134828241
8-[3,5-bis(trifluoromethyl)phenyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 172877997
5-acetyl-6-methyl-2-(trifluoromethyl)chromen-4-one
CID 161272821
7-methoxy-8-nitro-2-(trifluoromethyl)chromen-4-one
CID 3755019
2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)chromen-4-one
CID 101452611
7-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)chromen-4-one
CID 172877977
19-chloro-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
CID 89348305

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).