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

C19H16F3NO — CID 170736102

IUPAC1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C19H16F3NO/c1-2-18(24)23-10-9-14-3-4-15(11-16(14)12-23)13-5-7-17(8-6-13)19(20,21)22/h2-8,11H,1,9-10,12H2
InChIKeyBTKHMDKDDHZABJ-UHFFFAOYSA-N
MW331.34 g/mol
LogP4.44
Rot. Bonds2

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

1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 170736102) has the molecular formula C19H16F3NO and a molecular weight of 331.34 g/mol. Its IUPAC name is 1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
PubChem CID170736102
Molecular FormulaC19H16F3NO
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C19H16F3NO/c1-2-18(24)23-10-9-14-3-4-15(11-16(14)12-23)13-5-7-17(8-6-13)19(20,21)22/h2-8,11H,1,9-10,12H2
InChIKeyBTKHMDKDDHZABJ-UHFFFAOYSA-N
XLogP4.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 54.44
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)-N-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)butyl)-3-phenylacrylamide
CID 10065496
(13aS)-11-(trifluoromethyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 168281237
(2E)-1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 771056
4-(3,5-difluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 9816962
4-(3,4-difluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 9881969
4-(4-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 10198980
6-(3,5-Difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 25217518
6-(2,4-Difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 25217519
2-(2-Pyrrolidin-1-ylethyl)-6-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 25217762
2-(2-Pyrrolidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 25217764
6-(3,4-Difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 25217887
(4S)-4-(3-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 69397184

Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 170736102) is 1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[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)cc3)cc2C1.
What is the InChIKey of 1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The InChIKey is BTKHMDKDDHZABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO/c1-2-18(24)23-10-9-14-3-4-15(11-16(14)12-23)13-5-7-17(8-6-13)19(20,21)22/h2-8,11H,1,9-10,12H2.
What are the key properties of 1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 331.34 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 170736102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).