1-(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone

C14H16F3NO — CID 21355681

IUPAC1-(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESCCC1c2ccc(C)cc2CCN1C(=O)C(F)(F)F
InChIInChI=1S/C14H16F3NO/c1-3-12-11-5-4-9(2)8-10(11)6-7-18(12)13(19)14(15,16)17/h4-5,8,12H,3,6-7H2,1-2H3
InChIKeyBIZIXXRUEQSYEW-UHFFFAOYSA-N
MW271.28 g/mol
LogP3.39
Rot. Bonds1

About 1-(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone

1-(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (PubChem CID 21355681) has the molecular formula C14H16F3NO and a molecular weight of 271.28 g/mol. Its IUPAC name is 1-(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
PubChem CID21355681
Molecular FormulaC14H16F3NO
Molecular Weight271.28 g/mol
Exact Mass271.12
IUPAC Name1-(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESCCC1c2ccc(C)cc2CCN1C(=O)C(F)(F)F
InChIInChI=1S/C14H16F3NO/c1-3-12-11-5-4-9(2)8-10(11)6-7-18(12)13(19)14(15,16)17/h4-5,8,12H,3,6-7H2,1-2H3
InChIKeyBIZIXXRUEQSYEW-UHFFFAOYSA-N
XLogP3.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone with MolForge

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Related Compounds

2-(Trifluoroacetyl)-1,2,3,4-tetrahydroisoquinoline
CID 615216
2-[3-(4-Methylphenyl)acryloyl]-1,2,3,4-tetrahydroisoquinoline
CID 903355
2-[3-(4-Isopropylphenyl)acryloyl]-1,2,3,4-tetrahydroisoquinoline
CID 1237596
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylacetamide
CID 14107038
1-[1-(2,2-Diphenylethyl)-6-fluoro-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one
CID 44395896
1-[1-(2,2-Diphenylethyl)-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one
CID 44396149
4-(3-(Trifluoromethyl)phenethyl)-1-(6-((diethylamino)methyl)-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-2-one
CID 44417891
(S)-4-(4-(trifluoromethyl)phenethyl)-1-(6-((diethylamino)methyl)-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-2-one
CID 44424067
(S)-4-(2-(trifluoromethyl)phenethyl)-1-(6-((diethylamino)methyl)-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-2-one
CID 44424068
2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 2946092
1-(1,1-Dimethyl-6-trifluoromethyl-1H-inden-3-yl)piperidin-2-one
CID 14896397
2-Acetyl-1,2,3,4-tetrahydroisoquinoline
CID 600215

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (CID 21355681) is 1-(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is CCC1c2ccc(C)cc2CCN1C(=O)C(F)(F)F.
What is the InChIKey of 1-(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is BIZIXXRUEQSYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO/c1-3-12-11-5-4-9(2)8-10(11)6-7-18(12)13(19)14(15,16)17/h4-5,8,12H,3,6-7H2,1-2H3.
What are the key properties of 1-(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
1-(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 271.28 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 21355681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).