ethyl 8-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-3H-isoquinoline-7-carboxylate

C21H19F4NO2 — CID 118526367

IUPACethyl 8-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-3H-isoquinoline-7-carboxylate
SMILESCCOC(=O)c1ccc2c(c1F)C(c1ccccc1C(F)(F)F)=NCC2(C)C
InChIInChI=1S/C21H19F4NO2/c1-4-28-19(27)13-9-10-15-16(17(13)22)18(26-11-20(15,2)3)12-7-5-6-8-14(12)21(23,24)25/h5-10H,4,11H2,1-3H3
InChIKeySUYNNKFECKOSDE-UHFFFAOYSA-N
MW393.38 g/mol
LogP5.15
Rot. Bonds3

About ethyl 8-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-3H-isoquinoline-7-carboxylate

ethyl 8-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-3H-isoquinoline-7-carboxylate (PubChem CID 118526367) has the molecular formula C21H19F4NO2 and a molecular weight of 393.38 g/mol. Its IUPAC name is ethyl 8-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-3H-isoquinoline-7-carboxylate.

Molecular Properties

Compound Nameethyl 8-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-3H-isoquinoline-7-carboxylate
PubChem CID118526367
Molecular FormulaC21H19F4NO2
Molecular Weight393.38 g/mol
Exact Mass393.14
IUPAC Nameethyl 8-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-3H-isoquinoline-7-carboxylate
SMILESCCOC(=O)c1ccc2c(c1F)C(c1ccccc1C(F)(F)F)=NCC2(C)C
InChIInChI=1S/C21H19F4NO2/c1-4-28-19(27)13-9-10-15-16(17(13)22)18(26-11-20(15,2)3)12-7-5-6-8-14(12)21(23,24)25/h5-10H,4,11H2,1-3H3
InChIKeySUYNNKFECKOSDE-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 8-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-3H-isoquinoline-7-carboxylate?
The IUPAC name of ethyl 8-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-3H-isoquinoline-7-carboxylate (CID 118526367) is ethyl 8-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-3H-isoquinoline-7-carboxylate.
What is the SMILES notation for ethyl 8-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-3H-isoquinoline-7-carboxylate?
The canonical SMILES for ethyl 8-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-3H-isoquinoline-7-carboxylate is CCOC(=O)c1ccc2c(c1F)C(c1ccccc1C(F)(F)F)=NCC2(C)C.
What is the InChIKey of ethyl 8-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-3H-isoquinoline-7-carboxylate?
The InChIKey is SUYNNKFECKOSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4NO2/c1-4-28-19(27)13-9-10-15-16(17(13)22)18(26-11-20(15,2)3)12-7-5-6-8-14(12)21(23,24)25/h5-10H,4,11H2,1-3H3.
What are the key properties of ethyl 8-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-3H-isoquinoline-7-carboxylate?
ethyl 8-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 8-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-3H-isoquinoline-7-carboxylate is sourced from PubChem (CID 118526367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).