5,5-dimethyl-3-(1,1,2,2-tetrafluoroethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline

C14H13F4N3 — CID 625010

IUPAC5,5-dimethyl-3-(1,1,2,2-tetrafluoroethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCC1(C)Cc2ccccc2-c2nnc(C(F)(F)C(F)F)n21
InChIInChI=1S/C14H13F4N3/c1-13(2)7-8-5-3-4-6-9(8)10-19-20-12(21(10)13)14(17,18)11(15)16/h3-6,11H,7H2,1-2H3
InChIKeyMGIGYBJXDTYVGN-UHFFFAOYSA-N
MW299.27 g/mol
LogP3.59
Rot. Bonds2

About 5,5-dimethyl-3-(1,1,2,2-tetrafluoroethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline

5,5-dimethyl-3-(1,1,2,2-tetrafluoroethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 625010) has the molecular formula C14H13F4N3 and a molecular weight of 299.27 g/mol. Its IUPAC name is 5,5-dimethyl-3-(1,1,2,2-tetrafluoroethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name5,5-dimethyl-3-(1,1,2,2-tetrafluoroethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID625010
Molecular FormulaC14H13F4N3
Molecular Weight299.27 g/mol
Exact Mass299.10
IUPAC Name5,5-dimethyl-3-(1,1,2,2-tetrafluoroethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCC1(C)Cc2ccccc2-c2nnc(C(F)(F)C(F)F)n21
InChIInChI=1S/C14H13F4N3/c1-13(2)7-8-5-3-4-6-9(8)10-19-20-12(21(10)13)14(17,18)11(15)16/h3-6,11H,7H2,1-2H3
InChIKeyMGIGYBJXDTYVGN-UHFFFAOYSA-N
XLogP3.59
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(1,1,2,2-tetrafluoroethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 5,5-dimethyl-3-(1,1,2,2-tetrafluoroethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline (CID 625010) is 5,5-dimethyl-3-(1,1,2,2-tetrafluoroethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 5,5-dimethyl-3-(1,1,2,2-tetrafluoroethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 5,5-dimethyl-3-(1,1,2,2-tetrafluoroethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline is CC1(C)Cc2ccccc2-c2nnc(C(F)(F)C(F)F)n21.
What is the InChIKey of 5,5-dimethyl-3-(1,1,2,2-tetrafluoroethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is MGIGYBJXDTYVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F4N3/c1-13(2)7-8-5-3-4-6-9(8)10-19-20-12(21(10)13)14(17,18)11(15)16/h3-6,11H,7H2,1-2H3.
What are the key properties of 5,5-dimethyl-3-(1,1,2,2-tetrafluoroethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
5,5-dimethyl-3-(1,1,2,2-tetrafluoroethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 299.27 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(1,1,2,2-tetrafluoroethyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 625010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).