3-(4,4,5-trifluoro-3,3-dimethylisoquinolin-1-yl)cinnoline

C19H14F3N3 — CID 135153104

IUPAC3-(4,4,5-trifluoro-3,3-dimethylisoquinolin-1-yl)cinnoline
SMILESCC1(C)N=C(c2cc3ccccc3nn2)c2cccc(F)c2C1(F)F
InChIInChI=1S/C19H14F3N3/c1-18(2)19(21,22)16-12(7-5-8-13(16)20)17(23-18)15-10-11-6-3-4-9-14(11)24-25-15/h3-10H,1-2H3
InChIKeyTZTHTYHSJVOGPO-UHFFFAOYSA-N
MW341.34 g/mol
LogP4.49
Rot. Bonds1

About 3-(4,4,5-trifluoro-3,3-dimethylisoquinolin-1-yl)cinnoline

3-(4,4,5-trifluoro-3,3-dimethylisoquinolin-1-yl)cinnoline (PubChem CID 135153104) has the molecular formula C19H14F3N3 and a molecular weight of 341.34 g/mol. Its IUPAC name is 3-(4,4,5-trifluoro-3,3-dimethylisoquinolin-1-yl)cinnoline.

Molecular Properties

Compound Name3-(4,4,5-trifluoro-3,3-dimethylisoquinolin-1-yl)cinnoline
PubChem CID135153104
Molecular FormulaC19H14F3N3
Molecular Weight341.34 g/mol
Exact Mass341.11
IUPAC Name3-(4,4,5-trifluoro-3,3-dimethylisoquinolin-1-yl)cinnoline
SMILESCC1(C)N=C(c2cc3ccccc3nn2)c2cccc(F)c2C1(F)F
InChIInChI=1S/C19H14F3N3/c1-18(2)19(21,22)16-12(7-5-8-13(16)20)17(23-18)15-10-11-6-3-4-9-14(11)24-25-15/h3-10H,1-2H3
InChIKeyTZTHTYHSJVOGPO-UHFFFAOYSA-N
XLogP4.49
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4,5-trifluoro-3,3-dimethylisoquinolin-1-yl)cinnoline?
The IUPAC name of 3-(4,4,5-trifluoro-3,3-dimethylisoquinolin-1-yl)cinnoline (CID 135153104) is 3-(4,4,5-trifluoro-3,3-dimethylisoquinolin-1-yl)cinnoline.
What is the SMILES notation for 3-(4,4,5-trifluoro-3,3-dimethylisoquinolin-1-yl)cinnoline?
The canonical SMILES for 3-(4,4,5-trifluoro-3,3-dimethylisoquinolin-1-yl)cinnoline is CC1(C)N=C(c2cc3ccccc3nn2)c2cccc(F)c2C1(F)F.
What is the InChIKey of 3-(4,4,5-trifluoro-3,3-dimethylisoquinolin-1-yl)cinnoline?
The InChIKey is TZTHTYHSJVOGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3/c1-18(2)19(21,22)16-12(7-5-8-13(16)20)17(23-18)15-10-11-6-3-4-9-14(11)24-25-15/h3-10H,1-2H3.
What are the key properties of 3-(4,4,5-trifluoro-3,3-dimethylisoquinolin-1-yl)cinnoline?
3-(4,4,5-trifluoro-3,3-dimethylisoquinolin-1-yl)cinnoline has a molecular weight of 341.34 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,5-trifluoro-3,3-dimethylisoquinolin-1-yl)cinnoline is sourced from PubChem (CID 135153104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).