2,2,2-trifluoro-1-[5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C13H9F8NO — CID 18414282

IUPAC2,2,2-trifluoro-1-[5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(N1CCc2c(cccc2C(F)(F)C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C13H9F8NO/c14-11(15,13(19,20)21)9-3-1-2-7-6-22(5-4-8(7)9)10(23)12(16,17)18/h1-3H,4-6H2
InChIKeyRBWBXPUKGSNFBA-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.79
Rot. Bonds1

About 2,2,2-trifluoro-1-[5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2,2,2-trifluoro-1-[5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 18414282) has the molecular formula C13H9F8NO and a molecular weight of 347.21 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID18414282
Molecular FormulaC13H9F8NO
Molecular Weight347.21 g/mol
Exact Mass347.06
IUPAC Name2,2,2-trifluoro-1-[5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(N1CCc2c(cccc2C(F)(F)C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C13H9F8NO/c14-11(15,13(19,20)21)9-3-1-2-7-6-22(5-4-8(7)9)10(23)12(16,17)18/h1-3H,4-6H2
InChIKeyRBWBXPUKGSNFBA-UHFFFAOYSA-N
XLogP3.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 18414282) is 2,2,2-trifluoro-1-[5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is O=C(N1CCc2c(cccc2C(F)(F)C(F)(F)F)C1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is RBWBXPUKGSNFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F8NO/c14-11(15,13(19,20)21)9-3-1-2-7-6-22(5-4-8(7)9)10(23)12(16,17)18/h1-3H,4-6H2.
What are the key properties of 2,2,2-trifluoro-1-[5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2,2,2-trifluoro-1-[5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 347.21 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 18414282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).