(Z)-1,1,1-trifluoro-4-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbut-3-en-2-one

C20H18F3NO — CID 134200060

IUPAC(Z)-1,1,1-trifluoro-4-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbut-3-en-2-one
SMILESCC1Cc2ccccc2CN1/C=C(\C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C20H18F3NO/c1-14-11-16-9-5-6-10-17(16)12-24(14)13-18(19(25)20(21,22)23)15-7-3-2-4-8-15/h2-10,13-14H,11-12H2,1H3/b18-13-
InChIKeyOTNFFEYTHUTEKX-AQTBWJFISA-N
MW345.36 g/mol
LogP4.61
Rot. Bonds3

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

(Z)-1,1,1-trifluoro-4-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbut-3-en-2-one (PubChem CID 134200060) has the molecular formula C20H18F3NO and a molecular weight of 345.36 g/mol. Its IUPAC name is (Z)-1,1,1-trifluoro-4-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-1,1,1-trifluoro-4-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbut-3-en-2-one
PubChem CID134200060
Molecular FormulaC20H18F3NO
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name(Z)-1,1,1-trifluoro-4-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbut-3-en-2-one
SMILESCC1Cc2ccccc2CN1/C=C(\C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C20H18F3NO/c1-14-11-16-9-5-6-10-17(16)12-24(14)13-18(19(25)20(21,22)23)15-7-3-2-4-8-15/h2-10,13-14H,11-12H2,1H3/b18-13-
InChIKeyOTNFFEYTHUTEKX-AQTBWJFISA-N
XLogP4.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trifluoro-4-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbut-3-en-2-one?
The IUPAC name of (Z)-1,1,1-trifluoro-4-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbut-3-en-2-one (CID 134200060) is (Z)-1,1,1-trifluoro-4-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbut-3-en-2-one.
What is the SMILES notation for (Z)-1,1,1-trifluoro-4-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbut-3-en-2-one?
The canonical SMILES for (Z)-1,1,1-trifluoro-4-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbut-3-en-2-one is CC1Cc2ccccc2CN1/C=C(\C(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of (Z)-1,1,1-trifluoro-4-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbut-3-en-2-one?
The InChIKey is OTNFFEYTHUTEKX-AQTBWJFISA-N. The full InChI is InChI=1S/C20H18F3NO/c1-14-11-16-9-5-6-10-17(16)12-24(14)13-18(19(25)20(21,22)23)15-7-3-2-4-8-15/h2-10,13-14H,11-12H2,1H3/b18-13-.
What are the key properties of (Z)-1,1,1-trifluoro-4-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbut-3-en-2-one?
(Z)-1,1,1-trifluoro-4-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbut-3-en-2-one has a molecular weight of 345.36 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1-trifluoro-4-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbut-3-en-2-one is sourced from PubChem (CID 134200060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).