2,2,3,3,3-pentafluoro-1-isoquinolin-4-ylpropan-1-one

C12H6F5NO — CID 114038329

IUPAC2,2,3,3,3-pentafluoro-1-isoquinolin-4-ylpropan-1-one
SMILESO=C(c1cncc2ccccc12)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H6F5NO/c13-11(14,12(15,16)17)10(19)9-6-18-5-7-3-1-2-4-8(7)9/h1-6H
InChIKeyWEJUEMIHXOHAML-UHFFFAOYSA-N
MW275.18 g/mol
LogP3.62
Rot. Bonds2

About 2,2,3,3,3-pentafluoro-1-isoquinolin-4-ylpropan-1-one

2,2,3,3,3-pentafluoro-1-isoquinolin-4-ylpropan-1-one (PubChem CID 114038329) has the molecular formula C12H6F5NO and a molecular weight of 275.18 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoro-1-isoquinolin-4-ylpropan-1-one.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoro-1-isoquinolin-4-ylpropan-1-one
PubChem CID114038329
Molecular FormulaC12H6F5NO
Molecular Weight275.18 g/mol
Exact Mass275.04
IUPAC Name2,2,3,3,3-pentafluoro-1-isoquinolin-4-ylpropan-1-one
SMILESO=C(c1cncc2ccccc12)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H6F5NO/c13-11(14,12(15,16)17)10(19)9-6-18-5-7-3-1-2-4-8(7)9/h1-6H
InChIKeyWEJUEMIHXOHAML-UHFFFAOYSA-N
XLogP3.62
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-isoquinolin-4-yl-2,2-dimethylpropan-1-one
CID 116600011
2-(ethylamino)-1-isoquinolin-4-yl-2-methylpropan-1-one
CID 116566069
isoquinolin-4-yl(pyrimidin-2-yl)methanone
CID 63939192
2-(tert-butylamino)-1-isoquinolin-4-ylethanone
CID 116588849
isoquinolin-4-yl(pyridin-2-yl)methanone
CID 63940731
(4-chloro-2-fluorophenyl)-isoquinolin-4-ylmethanone
CID 63939195
(3,5-dibromophenyl)-isoquinolin-4-ylmethanone
CID 107976832
(2-bromo-6-fluorophenyl)-isoquinolin-4-ylmethanone
CID 114885354
(2-fluoro-4-methylphenyl)-isoquinolin-4-ylmethanone
CID 114971945
(5-amino-2-pyridinyl)-isoquinolin-4-ylmethanone
CID 116605172
(E)-3-(dimethylamino)-1-isoquinolin-4-ylprop-2-en-1-one
CID 19431957
N-methyl-N-[2-(N-methylanilino)propan-2-yl]isoquinoline-4-carboxamide
CID 164989416

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoro-1-isoquinolin-4-ylpropan-1-one?
The IUPAC name of 2,2,3,3,3-pentafluoro-1-isoquinolin-4-ylpropan-1-one (CID 114038329) is 2,2,3,3,3-pentafluoro-1-isoquinolin-4-ylpropan-1-one.
What is the SMILES notation for 2,2,3,3,3-pentafluoro-1-isoquinolin-4-ylpropan-1-one?
The canonical SMILES for 2,2,3,3,3-pentafluoro-1-isoquinolin-4-ylpropan-1-one is O=C(c1cncc2ccccc12)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,3-pentafluoro-1-isoquinolin-4-ylpropan-1-one?
The InChIKey is WEJUEMIHXOHAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F5NO/c13-11(14,12(15,16)17)10(19)9-6-18-5-7-3-1-2-4-8(7)9/h1-6H.
What are the key properties of 2,2,3,3,3-pentafluoro-1-isoquinolin-4-ylpropan-1-one?
2,2,3,3,3-pentafluoro-1-isoquinolin-4-ylpropan-1-one has a molecular weight of 275.18 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoro-1-isoquinolin-4-ylpropan-1-one is sourced from PubChem (CID 114038329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).