7-fluoro-3-methyl-1-[[2-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile

C19H12F4N2O — CID 71053583

IUPAC7-fluoro-3-methyl-1-[[2-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile
SMILESCc1nc(OCc2ccccc2C(F)(F)F)c2cc(F)ccc2c1C#N
InChIInChI=1S/C19H12F4N2O/c1-11-16(9-24)14-7-6-13(20)8-15(14)18(25-11)26-10-12-4-2-3-5-17(12)19(21,22)23/h2-8H,10H2,1H3
InChIKeyUYNRBEMONPYTAA-UHFFFAOYSA-N
MW360.31 g/mol
LogP5.15
Rot. Bonds3

About 7-fluoro-3-methyl-1-[[2-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile

7-fluoro-3-methyl-1-[[2-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile (PubChem CID 71053583) has the molecular formula C19H12F4N2O and a molecular weight of 360.31 g/mol. Its IUPAC name is 7-fluoro-3-methyl-1-[[2-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name7-fluoro-3-methyl-1-[[2-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile
PubChem CID71053583
Molecular FormulaC19H12F4N2O
Molecular Weight360.31 g/mol
Exact Mass360.09
IUPAC Name7-fluoro-3-methyl-1-[[2-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile
SMILESCc1nc(OCc2ccccc2C(F)(F)F)c2cc(F)ccc2c1C#N
InChIInChI=1S/C19H12F4N2O/c1-11-16(9-24)14-7-6-13(20)8-15(14)18(25-11)26-10-12-4-2-3-5-17(12)19(21,22)23/h2-8H,10H2,1H3
InChIKeyUYNRBEMONPYTAA-UHFFFAOYSA-N
XLogP5.15
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.31
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-methyl-1-[[2-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile?
The IUPAC name of 7-fluoro-3-methyl-1-[[2-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile (CID 71053583) is 7-fluoro-3-methyl-1-[[2-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile.
What is the SMILES notation for 7-fluoro-3-methyl-1-[[2-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile?
The canonical SMILES for 7-fluoro-3-methyl-1-[[2-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile is Cc1nc(OCc2ccccc2C(F)(F)F)c2cc(F)ccc2c1C#N.
What is the InChIKey of 7-fluoro-3-methyl-1-[[2-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile?
The InChIKey is UYNRBEMONPYTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F4N2O/c1-11-16(9-24)14-7-6-13(20)8-15(14)18(25-11)26-10-12-4-2-3-5-17(12)19(21,22)23/h2-8H,10H2,1H3.
What are the key properties of 7-fluoro-3-methyl-1-[[2-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile?
7-fluoro-3-methyl-1-[[2-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile has a molecular weight of 360.31 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 7-fluoro-3-methyl-1-[[2-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile is sourced from PubChem (CID 71053583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).