1-[6-ethyl-7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C21H19F4NO2 — CID 166130020

IUPAC1-[6-ethyl-7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2cc(CC)c(Oc3ccc(C(F)(F)F)c(F)c3)cc2C1
InChIInChI=1S/C21H19F4NO2/c1-3-13-9-14-7-8-26(20(27)4-2)12-15(14)10-19(13)28-16-5-6-17(18(22)11-16)21(23,24)25/h4-6,9-11H,2-3,7-8,12H2,1H3
InChIKeyAXJPEYHZHYZRHJ-UHFFFAOYSA-N
MW393.38 g/mol
LogP5.27
Rot. Bonds4

About 1-[6-ethyl-7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

1-[6-ethyl-7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 166130020) has the molecular formula C21H19F4NO2 and a molecular weight of 393.38 g/mol. Its IUPAC name is 1-[6-ethyl-7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[6-ethyl-7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
PubChem CID166130020
Molecular FormulaC21H19F4NO2
Molecular Weight393.38 g/mol
Exact Mass393.14
IUPAC Name1-[6-ethyl-7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2cc(CC)c(Oc3ccc(C(F)(F)F)c(F)c3)cc2C1
InChIInChI=1S/C21H19F4NO2/c1-3-13-9-14-7-8-26(20(27)4-2)12-15(14)10-19(13)28-16-5-6-17(18(22)11-16)21(23,24)25/h4-6,9-11H,2-3,7-8,12H2,1H3
InChIKeyAXJPEYHZHYZRHJ-UHFFFAOYSA-N
XLogP5.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.38
LogP ≤ 55.27
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 1-[6-ethyl-7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[6-ethyl-7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 166130020) is 1-[6-ethyl-7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[6-ethyl-7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[6-ethyl-7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is C=CC(=O)N1CCc2cc(CC)c(Oc3ccc(C(F)(F)F)c(F)c3)cc2C1.
What is the InChIKey of 1-[6-ethyl-7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The InChIKey is AXJPEYHZHYZRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4NO2/c1-3-13-9-14-7-8-26(20(27)4-2)12-15(14)10-19(13)28-16-5-6-17(18(22)11-16)21(23,24)25/h4-6,9-11H,2-3,7-8,12H2,1H3.
What are the key properties of 1-[6-ethyl-7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
1-[6-ethyl-7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 393.38 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-ethyl-7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166130020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).