1-[(1S)-1-ethenyl-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

C14H14F3NO — CID 134965087

IUPAC1-[(1S)-1-ethenyl-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
SMILESC=C[C@H]1c2cc(C)ccc2CCN1C(=O)C(F)(F)F
InChIInChI=1S/C14H14F3NO/c1-3-12-11-8-9(2)4-5-10(11)6-7-18(12)13(19)14(15,16)17/h3-5,8,12H,1,6-7H2,2H3/t12-/m0/s1
InChIKeyMHVVWDMNSBAAQA-LBPRGKRZSA-N
MW269.27 g/mol
LogP3.17
Rot. Bonds1

About 1-[(1S)-1-ethenyl-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

1-[(1S)-1-ethenyl-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (PubChem CID 134965087) has the molecular formula C14H14F3NO and a molecular weight of 269.27 g/mol. Its IUPAC name is 1-[(1S)-1-ethenyl-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(1S)-1-ethenyl-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
PubChem CID134965087
Molecular FormulaC14H14F3NO
Molecular Weight269.27 g/mol
Exact Mass269.10
IUPAC Name1-[(1S)-1-ethenyl-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
SMILESC=C[C@H]1c2cc(C)ccc2CCN1C(=O)C(F)(F)F
InChIInChI=1S/C14H14F3NO/c1-3-12-11-8-9(2)4-5-10(11)6-7-18(12)13(19)14(15,16)17/h3-5,8,12H,1,6-7H2,2H3/t12-/m0/s1
InChIKeyMHVVWDMNSBAAQA-LBPRGKRZSA-N
XLogP3.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(1S)-1-ethenyl-7-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
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
2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 2946092
2-Acetyl-1,2,3,4-tetrahydroisoquinoline
CID 600215
1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 12391067
N-Methyl-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide
CID 22660933
N-{1-[4-(6-Trifluoromethyl-3,4-dihydro-1H-isoquinolin-2-ylmethyl)-phenyl]-ethyl}-acetamide
CID 118939082
N-[1-[4-[[5-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
CID 118940252
N-[1-[4-[[6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
CID 118940253
N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]cyclopropanecarboxamide
CID 118940325
N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
CID 118940419

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-ethenyl-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(1S)-1-ethenyl-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (CID 134965087) is 1-[(1S)-1-ethenyl-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(1S)-1-ethenyl-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(1S)-1-ethenyl-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is C=C[C@H]1c2cc(C)ccc2CCN1C(=O)C(F)(F)F.
What is the InChIKey of 1-[(1S)-1-ethenyl-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is MHVVWDMNSBAAQA-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H14F3NO/c1-3-12-11-8-9(2)4-5-10(11)6-7-18(12)13(19)14(15,16)17/h3-5,8,12H,1,6-7H2,2H3/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-ethenyl-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
1-[(1S)-1-ethenyl-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 269.27 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-ethenyl-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 134965087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).