(Z)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1,1-trifluoropent-3-en-2-one

C14H14F3NO — CID 8003269

IUPAC(Z)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1,1-trifluoropent-3-en-2-one
SMILESC/C(=C/C(=O)C(F)(F)F)N1CCc2ccccc2C1
InChIInChI=1S/C14H14F3NO/c1-10(8-13(19)14(15,16)17)18-7-6-11-4-2-3-5-12(11)9-18/h2-5,8H,6-7,9H2,1H3/b10-8-
InChIKeyGGQBMMYXCHMPDO-NTMALXAHSA-N
MW269.27 g/mol
LogP3.08
Rot. Bonds2

About (Z)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1,1-trifluoropent-3-en-2-one

(Z)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1,1-trifluoropent-3-en-2-one (PubChem CID 8003269) has the molecular formula C14H14F3NO and a molecular weight of 269.27 g/mol. Its IUPAC name is (Z)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1,1-trifluoropent-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1,1-trifluoropent-3-en-2-one
PubChem CID8003269
Molecular FormulaC14H14F3NO
Molecular Weight269.27 g/mol
Exact Mass269.10
IUPAC Name(Z)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1,1-trifluoropent-3-en-2-one
SMILESC/C(=C/C(=O)C(F)(F)F)N1CCc2ccccc2C1
InChIInChI=1S/C14H14F3NO/c1-10(8-13(19)14(15,16)17)18-7-6-11-4-2-3-5-12(11)9-18/h2-5,8H,6-7,9H2,1H3/b10-8-
InChIKeyGGQBMMYXCHMPDO-NTMALXAHSA-N
XLogP3.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1,1-trifluoropent-3-en-2-one with MolForge

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 615216
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-en-1-one
CID 11264387
ethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 143511825
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
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 17127006
N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 2942390
N-[(E)-2,3,3-trimethylbut-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108915109
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2-(methylamino)propan-1-one
CID 62834313
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-2H-triazol-4-yl)methanone
CID 110691665

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1,1-trifluoropent-3-en-2-one?
The IUPAC name of (Z)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1,1-trifluoropent-3-en-2-one (CID 8003269) is (Z)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1,1-trifluoropent-3-en-2-one.
What is the SMILES notation for (Z)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1,1-trifluoropent-3-en-2-one?
The canonical SMILES for (Z)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1,1-trifluoropent-3-en-2-one is C/C(=C/C(=O)C(F)(F)F)N1CCc2ccccc2C1.
What is the InChIKey of (Z)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1,1-trifluoropent-3-en-2-one?
The InChIKey is GGQBMMYXCHMPDO-NTMALXAHSA-N. The full InChI is InChI=1S/C14H14F3NO/c1-10(8-13(19)14(15,16)17)18-7-6-11-4-2-3-5-12(11)9-18/h2-5,8H,6-7,9H2,1H3/b10-8-.
What are the key properties of (Z)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1,1-trifluoropent-3-en-2-one?
(Z)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1,1-trifluoropent-3-en-2-one has a molecular weight of 269.27 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1,1-trifluoropent-3-en-2-one is sourced from PubChem (CID 8003269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).