2,2,2-trifluoro-1-(7-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)ethanone

C12H14F3NO — CID 58792930

IUPAC2,2,2-trifluoro-1-(7-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)ethanone
SMILESCC1=CC2CN(C(=O)C(F)(F)F)CCC2C=C1
InChIInChI=1S/C12H14F3NO/c1-8-2-3-9-4-5-16(7-10(9)6-8)11(17)12(13,14)15/h2-3,6,9-10H,4-5,7H2,1H3
InChIKeySDHDYPGDYTWNMC-UHFFFAOYSA-N
MW245.24 g/mol
LogP2.53
Rot. Bonds

About 2,2,2-trifluoro-1-(7-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)ethanone

2,2,2-trifluoro-1-(7-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 58792930) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(7-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(7-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)ethanone
PubChem CID58792930
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name2,2,2-trifluoro-1-(7-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)ethanone
SMILESCC1=CC2CN(C(=O)C(F)(F)F)CCC2C=C1
InChIInChI=1S/C12H14F3NO/c1-8-2-3-9-4-5-16(7-10(9)6-8)11(17)12(13,14)15/h2-3,6,9-10H,4-5,7H2,1H3
InChIKeySDHDYPGDYTWNMC-UHFFFAOYSA-N
XLogP2.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2,2,2-trifluoro-1-(7-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

N-acetyltetrahydroisoquinoline
CID 70473524
(4,4-Difluoropiperidin-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)methanone
CID 70224442
2-methyl-6-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline
CID 70836536
(8aS)-2-methyl-6-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline
CID 70836557
1-(4-Ethylidene-3-methylidenepiperidin-1-yl)-2,2,2-trifluoroethanone
CID 123837083
1-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]ethanone
CID 126758347
1-[4-fluoro-4-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]ethanone
CID 130217046
4,4,4-trifluoro-1-[4-fluoro-4-[(1E,3E)-3-(trifluoromethyl)penta-1,3-dienyl]piperidin-1-yl]butan-1-one
CID 137509131
2-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydro-1H-isoquinoline-7-carbonitrile
CID 140810730
1-(3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 141010926
4,4,4-trifluoro-1-[4-fluoro-4-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]piperidin-1-yl]butan-1-one
CID 142529723
1-[3-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienyl]piperidin-1-yl]ethanone
CID 144622050

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(7-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(7-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)ethanone (CID 58792930) is 2,2,2-trifluoro-1-(7-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(7-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(7-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)ethanone is CC1=CC2CN(C(=O)C(F)(F)F)CCC2C=C1.
What is the InChIKey of 2,2,2-trifluoro-1-(7-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is SDHDYPGDYTWNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO/c1-8-2-3-9-4-5-16(7-10(9)6-8)11(17)12(13,14)15/h2-3,6,9-10H,4-5,7H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-(7-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)ethanone?
2,2,2-trifluoro-1-(7-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 245.24 g/mol, XLogP of 2.53, 0 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-(7-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 58792930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).