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

C19H15F4NO — CID 170736137

IUPAC1-[7-[3-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(-c3ccc(C(F)(F)F)c(F)c3)cc2C1
InChIInChI=1S/C19H15F4NO/c1-2-18(25)24-8-7-12-3-4-13(9-15(12)11-24)14-5-6-16(17(20)10-14)19(21,22)23/h2-6,9-10H,1,7-8,11H2
InChIKeyTXMAXMQXPITIAB-UHFFFAOYSA-N
MW349.33 g/mol
LogP4.58
Rot. Bonds2

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

1-[7-[3-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 170736137) has the molecular formula C19H15F4NO and a molecular weight of 349.33 g/mol. Its IUPAC name is 1-[7-[3-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[3-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
PubChem CID170736137
Molecular FormulaC19H15F4NO
Molecular Weight349.33 g/mol
Exact Mass349.11
IUPAC Name1-[7-[3-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(-c3ccc(C(F)(F)F)c(F)c3)cc2C1
InChIInChI=1S/C19H15F4NO/c1-2-18(25)24-8-7-12-3-4-13(9-15(12)11-24)14-5-6-16(17(20)10-14)19(21,22)23/h2-6,9-10H,1,7-8,11H2
InChIKeyTXMAXMQXPITIAB-UHFFFAOYSA-N
XLogP4.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

(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
[3-(Trifluoromethyl)phenyl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 72195368
2-(Trifluoroacetyl)-1,2,3,4-tetrahydroisoquinoline
CID 615216
2-[3-(4-Methylphenyl)acryloyl]-1,2,3,4-tetrahydroisoquinoline
CID 903355
2-[3-(4-Isopropylphenyl)acryloyl]-1,2,3,4-tetrahydroisoquinoline
CID 1237596
2-[3-(4-Tert-butylphenyl)acryloyl]-1,2,3,4-tetrahydroisoquinoline
CID 1370609
4-Fluorophenyl 2-1,2,3,4-tetrahydroisoquinolyl ketone
CID 669222
2-(3-Fluorobenzoyl)-1,2,3,4-tetrahydroisoquinoline
CID 798652
6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 70291056

Frequently Asked Questions

What is the IUPAC name of 1-[7-[3-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[3-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 170736137) is 1-[7-[3-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[3-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[3-fluoro-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)c(F)c3)cc2C1.
What is the InChIKey of 1-[7-[3-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The InChIKey is TXMAXMQXPITIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4NO/c1-2-18(25)24-8-7-12-3-4-13(9-15(12)11-24)14-5-6-16(17(20)10-14)19(21,22)23/h2-6,9-10H,1,7-8,11H2.
What are the key properties of 1-[7-[3-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
1-[7-[3-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 349.33 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[3-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 170736137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).