ethyl 6-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-3H-isoquinoline-7-carboxylate

C21H19F4NO2 — CID 118526451

IUPACethyl 6-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-3H-isoquinoline-7-carboxylate
SMILESCCOC(=O)c1cc2c(cc1F)C(C)(C)CN=C2c1ccccc1C(F)(F)F
InChIInChI=1S/C21H19F4NO2/c1-4-28-19(27)14-9-13-16(10-17(14)22)20(2,3)11-26-18(13)12-7-5-6-8-15(12)21(23,24)25/h5-10H,4,11H2,1-3H3
InChIKeyHRRQDCXJSUQFNB-UHFFFAOYSA-N
MW393.38 g/mol
LogP5.15
Rot. Bonds3

About ethyl 6-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-3H-isoquinoline-7-carboxylate

ethyl 6-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-3H-isoquinoline-7-carboxylate (PubChem CID 118526451) has the molecular formula C21H19F4NO2 and a molecular weight of 393.38 g/mol. Its IUPAC name is ethyl 6-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-3H-isoquinoline-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-3H-isoquinoline-7-carboxylate
PubChem CID118526451
Molecular FormulaC21H19F4NO2
Molecular Weight393.38 g/mol
Exact Mass393.14
IUPAC Nameethyl 6-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-3H-isoquinoline-7-carboxylate
SMILESCCOC(=O)c1cc2c(cc1F)C(C)(C)CN=C2c1ccccc1C(F)(F)F
InChIInChI=1S/C21H19F4NO2/c1-4-28-19(27)14-9-13-16(10-17(14)22)20(2,3)11-26-18(13)12-7-5-6-8-15(12)21(23,24)25/h5-10H,4,11H2,1-3H3
InChIKeyHRRQDCXJSUQFNB-UHFFFAOYSA-N
XLogP5.15
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.38
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-3H-isoquinoline-7-carboxylate?
The IUPAC name of ethyl 6-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-3H-isoquinoline-7-carboxylate (CID 118526451) is ethyl 6-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-3H-isoquinoline-7-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-3H-isoquinoline-7-carboxylate?
The canonical SMILES for ethyl 6-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-3H-isoquinoline-7-carboxylate is CCOC(=O)c1cc2c(cc1F)C(C)(C)CN=C2c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 6-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-3H-isoquinoline-7-carboxylate?
The InChIKey is HRRQDCXJSUQFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4NO2/c1-4-28-19(27)14-9-13-16(10-17(14)22)20(2,3)11-26-18(13)12-7-5-6-8-15(12)21(23,24)25/h5-10H,4,11H2,1-3H3.
What are the key properties of ethyl 6-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-3H-isoquinoline-7-carboxylate?
ethyl 6-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-3H-isoquinoline-7-carboxylate has a molecular weight of 393.38 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-3H-isoquinoline-7-carboxylate is sourced from PubChem (CID 118526451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).