1-(5,6,7-trifluoroisoquinolin-1-yl)ethanone

C11H6F3NO — CID 82576140

IUPAC1-(5,6,7-trifluoroisoquinolin-1-yl)ethanone
SMILESCC(=O)c1nccc2c(F)c(F)c(F)cc12
InChIInChI=1S/C11H6F3NO/c1-5(16)11-7-4-8(12)10(14)9(13)6(7)2-3-15-11/h2-4H,1H3
InChIKeyVPPSYMGJYWGKKU-UHFFFAOYSA-N
MW225.17 g/mol
LogP2.85
Rot. Bonds1

About 1-(5,6,7-trifluoroisoquinolin-1-yl)ethanone

1-(5,6,7-trifluoroisoquinolin-1-yl)ethanone (PubChem CID 82576140) has the molecular formula C11H6F3NO and a molecular weight of 225.17 g/mol. Its IUPAC name is 1-(5,6,7-trifluoroisoquinolin-1-yl)ethanone.

Molecular Properties

Compound Name1-(5,6,7-trifluoroisoquinolin-1-yl)ethanone
PubChem CID82576140
Molecular FormulaC11H6F3NO
Molecular Weight225.17 g/mol
Exact Mass225.04
IUPAC Name1-(5,6,7-trifluoroisoquinolin-1-yl)ethanone
SMILESCC(=O)c1nccc2c(F)c(F)c(F)cc12
InChIInChI=1S/C11H6F3NO/c1-5(16)11-7-4-8(12)10(14)9(13)6(7)2-3-15-11/h2-4H,1H3
InChIKeyVPPSYMGJYWGKKU-UHFFFAOYSA-N
XLogP2.85
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5,6,7-trifluoro-N-hydroxyisoquinoline-1-carboxamide
CID 82574360
1-(3-acetylpyrazin-2-yl)ethanone
CID 22166162
1-[4-(difluoromethyl)-3-fluoro-2-pyridinyl]ethanone
CID 155687705
1-(3,4,5-trifluoro-2-methylphenyl)ethanone
CID 20552321
1-(1,6-naphthyridin-5-yl)ethanone
CID 130047665
1-thieno[3,2-c]pyridin-4-ylethanone
CID 130047659
N'-(5,6,7-trifluoroisoquinolin-1-yl)ethane-1,2-diamine
CID 82571180
4-acetyl-6,7-difluoro-2H-phthalazin-1-one
CID 169279036
1-(3,4-dimethyl-2-pyridinyl)ethanone
CID 23003457
(2-acetyl-4-methoxy-3-pyridinyl) acetate
CID 58914368
methyl 3-fluoro-4-methylpyridine-2-carboxylate
CID 130618402
N'-(5,6,7-trifluoroisoquinolin-1-yl)propane-1,3-diamine
CID 82571181

Frequently Asked Questions

What is the IUPAC name of 1-(5,6,7-trifluoroisoquinolin-1-yl)ethanone?
The IUPAC name of 1-(5,6,7-trifluoroisoquinolin-1-yl)ethanone (CID 82576140) is 1-(5,6,7-trifluoroisoquinolin-1-yl)ethanone.
What is the SMILES notation for 1-(5,6,7-trifluoroisoquinolin-1-yl)ethanone?
The canonical SMILES for 1-(5,6,7-trifluoroisoquinolin-1-yl)ethanone is CC(=O)c1nccc2c(F)c(F)c(F)cc12.
What is the InChIKey of 1-(5,6,7-trifluoroisoquinolin-1-yl)ethanone?
The InChIKey is VPPSYMGJYWGKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO/c1-5(16)11-7-4-8(12)10(14)9(13)6(7)2-3-15-11/h2-4H,1H3.
What are the key properties of 1-(5,6,7-trifluoroisoquinolin-1-yl)ethanone?
1-(5,6,7-trifluoroisoquinolin-1-yl)ethanone has a molecular weight of 225.17 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6,7-trifluoroisoquinolin-1-yl)ethanone is sourced from PubChem (CID 82576140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).