1-[7-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C19H15ClF3NO — CID 170736162

IUPAC1-[7-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(-c3ccc(C(F)(F)F)cc3Cl)cc2C1
InChIInChI=1S/C19H15ClF3NO/c1-2-18(25)24-8-7-12-3-4-13(9-14(12)11-24)16-6-5-15(10-17(16)20)19(21,22)23/h2-6,9-10H,1,7-8,11H2
InChIKeyXXGFLXUUEILSRH-UHFFFAOYSA-N
MW365.78 g/mol
LogP5.10
Rot. Bonds2

About 1-[7-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

1-[7-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 170736162) has the molecular formula C19H15ClF3NO and a molecular weight of 365.78 g/mol. Its IUPAC name is 1-[7-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
PubChem CID170736162
Molecular FormulaC19H15ClF3NO
Molecular Weight365.78 g/mol
Exact Mass365.08
IUPAC Name1-[7-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(-c3ccc(C(F)(F)F)cc3Cl)cc2C1
InChIInChI=1S/C19H15ClF3NO/c1-2-18(25)24-8-7-12-3-4-13(9-14(12)11-24)16-6-5-15(10-17(16)20)19(21,22)23/h2-6,9-10H,1,7-8,11H2
InChIKeyXXGFLXUUEILSRH-UHFFFAOYSA-N
XLogP5.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.78
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chloro-6-fluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 895955
N-[1-[4-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
CID 118940229
1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 134799788
pan-TEAD-IN-1
CID 170736102
2-fluoro-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 170736103
1-[7-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 170736134
1-[7-[3-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 170736137
1-[7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 170736193
(E)-4-(dimethylamino)-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one
CID 170736195
1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2,2-difluoroethyl)piperidine-4-carboxamide
CID 134800670
1-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 101994676
1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 101994677

Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 170736162) is 1-[7-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is C=CC(=O)N1CCc2ccc(-c3ccc(C(F)(F)F)cc3Cl)cc2C1.
What is the InChIKey of 1-[7-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The InChIKey is XXGFLXUUEILSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3NO/c1-2-18(25)24-8-7-12-3-4-13(9-14(12)11-24)16-6-5-15(10-17(16)20)19(21,22)23/h2-6,9-10H,1,7-8,11H2.
What are the key properties of 1-[7-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
1-[7-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 365.78 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 170736162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).