1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone

C11H10F3NO — CID 615216

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2ccccc2C1)C(F)(F)F
InChIInChI=1S/C11H10F3NO/c12-11(13,14)10(16)15-6-5-8-3-1-2-4-9(8)7-15/h1-4H,5-7H2
InChIKeyDVTYJMQWZHKOTG-UHFFFAOYSA-N
MW229.20 g/mol
LogP2.13
Rot. Bonds

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (PubChem CID 615216) has the molecular formula C11H10F3NO and a molecular weight of 229.20 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
PubChem CID615216
Molecular FormulaC11H10F3NO
Molecular Weight229.20 g/mol
Exact Mass229.07
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2ccccc2C1)C(F)(F)F
InChIInChI=1S/C11H10F3NO/c12-11(13,14)10(16)15-6-5-8-3-1-2-4-9(8)7-15/h1-4H,5-7H2
InChIKeyDVTYJMQWZHKOTG-UHFFFAOYSA-N
XLogP2.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 5197459
2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 71668783
(Z)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1,1-trifluoropent-3-en-2-one
CID 8003269
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2-(methylamino)propan-1-one
CID 62834313
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 21091759
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione
CID 108959834
methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58959738
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpentan-1-one
CID 60846487
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2-(4-methylphenyl)propan-1-one;methanol
CID 143161512
1-(6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 161249752
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-2,2-dimethyl-3-oxopropanamide
CID 108963943

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (CID 615216) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is O=C(N1CCc2ccccc2C1)C(F)(F)F.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is DVTYJMQWZHKOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO/c12-11(13,14)10(16)15-6-5-8-3-1-2-4-9(8)7-15/h1-4H,5-7H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 229.20 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 615216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).