2,2,2-trifluoro-1-(3-hydroxy-4-phenylbenzo[h]quinolin-2-yl)ethanone

C21H12F3NO2 — CID 175841112

IUPAC2,2,2-trifluoro-1-(3-hydroxy-4-phenylbenzo[h]quinolin-2-yl)ethanone
SMILESO=C(c1nc2c(ccc3ccccc32)c(-c2ccccc2)c1O)C(F)(F)F
InChIInChI=1S/C21H12F3NO2/c22-21(23,24)20(27)18-19(26)16(13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)17(15)25-18/h1-11,26H
InChIKeyHBGNRBBNGRTJCN-UHFFFAOYSA-N
MW367.33 g/mol
LogP5.51
Rot. Bonds2

About 2,2,2-trifluoro-1-(3-hydroxy-4-phenylbenzo[h]quinolin-2-yl)ethanone

2,2,2-trifluoro-1-(3-hydroxy-4-phenylbenzo[h]quinolin-2-yl)ethanone (PubChem CID 175841112) has the molecular formula C21H12F3NO2 and a molecular weight of 367.33 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(3-hydroxy-4-phenylbenzo[h]quinolin-2-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(3-hydroxy-4-phenylbenzo[h]quinolin-2-yl)ethanone
PubChem CID175841112
Molecular FormulaC21H12F3NO2
Molecular Weight367.33 g/mol
Exact Mass367.08
IUPAC Name2,2,2-trifluoro-1-(3-hydroxy-4-phenylbenzo[h]quinolin-2-yl)ethanone
SMILESO=C(c1nc2c(ccc3ccccc32)c(-c2ccccc2)c1O)C(F)(F)F
InChIInChI=1S/C21H12F3NO2/c22-21(23,24)20(27)18-19(26)16(13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)17(15)25-18/h1-11,26H
InChIKeyHBGNRBBNGRTJCN-UHFFFAOYSA-N
XLogP5.51
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.33
LogP ≤ 55.51
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 2,2,2-trifluoro-1-(3-hydroxy-4-phenylbenzo[h]quinolin-2-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(3-hydroxy-4-phenylbenzo[h]quinolin-2-yl)ethanone (CID 175841112) is 2,2,2-trifluoro-1-(3-hydroxy-4-phenylbenzo[h]quinolin-2-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(3-hydroxy-4-phenylbenzo[h]quinolin-2-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(3-hydroxy-4-phenylbenzo[h]quinolin-2-yl)ethanone is O=C(c1nc2c(ccc3ccccc32)c(-c2ccccc2)c1O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(3-hydroxy-4-phenylbenzo[h]quinolin-2-yl)ethanone?
The InChIKey is HBGNRBBNGRTJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3NO2/c22-21(23,24)20(27)18-19(26)16(13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)17(15)25-18/h1-11,26H.
What are the key properties of 2,2,2-trifluoro-1-(3-hydroxy-4-phenylbenzo[h]quinolin-2-yl)ethanone?
2,2,2-trifluoro-1-(3-hydroxy-4-phenylbenzo[h]quinolin-2-yl)ethanone has a molecular weight of 367.33 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(3-hydroxy-4-phenylbenzo[h]quinolin-2-yl)ethanone is sourced from PubChem (CID 175841112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).