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

C19H16F3NO3 — CID 15684547

IUPAC2,2,2-trifluoro-1-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanone
SMILESCOc1ccc(C(=O)N2CCc3ccccc3C2C(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H16F3NO3/c1-26-14-8-6-13(7-9-14)18(25)23-11-10-12-4-2-3-5-15(12)16(23)17(24)19(20,21)22/h2-9,16H,10-11H2,1H3
InChIKeyPBZIFWOZOGBODX-UHFFFAOYSA-N
MW363.34 g/mol
LogP3.57
Rot. Bonds3

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

2,2,2-trifluoro-1-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanone (PubChem CID 15684547) has the molecular formula C19H16F3NO3 and a molecular weight of 363.34 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanone
PubChem CID15684547
Molecular FormulaC19H16F3NO3
Molecular Weight363.34 g/mol
Exact Mass363.11
IUPAC Name2,2,2-trifluoro-1-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanone
SMILESCOc1ccc(C(=O)N2CCc3ccccc3C2C(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H16F3NO3/c1-26-14-8-6-13(7-9-14)18(25)23-11-10-12-4-2-3-5-15(12)16(23)17(24)19(20,21)22/h2-9,16H,10-11H2,1H3
InChIKeyPBZIFWOZOGBODX-UHFFFAOYSA-N
XLogP3.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,2,2-trifluoro-1-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanone with MolForge

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Related Compounds

(1R)-2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 97314606
2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 75417478
(4-methoxyphenyl)-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110400524
2-(3,4-dimethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212854
[1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
CID 110288981
methyl 4-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoate
CID 97027147
methyl 5-(4-methoxybenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565269
2-(4-cyanobenzoyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 175803508
2,3-dihydro-1H-inden-1-yl-(4-methoxyphenyl)methanone
CID 12045348
cyclopropyl-[1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 53167598
cyclopropyl-[(1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 95101735
[1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone
CID 110288971

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanone (CID 15684547) is 2,2,2-trifluoro-1-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanone is COc1ccc(C(=O)N2CCc3ccccc3C2C(=O)C(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanone?
The InChIKey is PBZIFWOZOGBODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO3/c1-26-14-8-6-13(7-9-14)18(25)23-11-10-12-4-2-3-5-15(12)16(23)17(24)19(20,21)22/h2-9,16H,10-11H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanone?
2,2,2-trifluoro-1-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanone has a molecular weight of 363.34 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanone is sourced from PubChem (CID 15684547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).