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

C19H15F4NO — CID 170736103

IUPAC2-fluoro-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C19H15F4NO/c1-12(20)18(25)24-9-8-14-2-3-15(10-16(14)11-24)13-4-6-17(7-5-13)19(21,22)23/h2-7,10H,1,8-9,11H2
InChIKeyVYHXWTYOOJWSDH-UHFFFAOYSA-N
MW349.33 g/mol
LogP4.74
Rot. Bonds2

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

2-fluoro-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 170736103) has the molecular formula C19H15F4NO and a molecular weight of 349.33 g/mol. Its IUPAC name is 2-fluoro-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
PubChem CID170736103
Molecular FormulaC19H15F4NO
Molecular Weight349.33 g/mol
Exact Mass349.11
IUPAC Name2-fluoro-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C19H15F4NO/c1-12(20)18(25)24-9-8-14-2-3-15(10-16(14)11-24)13-4-6-17(7-5-13)19(21,22)23/h2-7,10H,1,8-9,11H2
InChIKeyVYHXWTYOOJWSDH-UHFFFAOYSA-N
XLogP4.74
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 ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-fluoro-1-[7-[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
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
[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
6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 70291056
1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 12391067
N-{1-[4-(6-Trifluoromethyl-3,4-dihydro-1H-isoquinolin-2-ylmethyl)-phenyl]-ethyl}-acetamide
CID 118939082

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 170736103) is 2-fluoro-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is C=C(F)C(=O)N1CCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of 2-fluoro-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The InChIKey is VYHXWTYOOJWSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4NO/c1-12(20)18(25)24-9-8-14-2-3-15(10-16(14)11-24)13-4-6-17(7-5-13)19(21,22)23/h2-7,10H,1,8-9,11H2.
What are the key properties of 2-fluoro-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
2-fluoro-1-[7-[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 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 170736103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).