1,7-dimethyl-5-(trifluoromethyl)phthalazine;ethane

C15H21F3N2 — CID 177201146

IUPAC1,7-dimethyl-5-(trifluoromethyl)phthalazine;ethane
SMILESCC.CC.Cc1cc(C(F)(F)F)c2cnnc(C)c2c1
InChIInChI=1S/C11H9F3N2.2C2H6/c1-6-3-8-7(2)16-15-5-9(8)10(4-6)11(12,13)14;2*1-2/h3-5H,1-2H3;2*1-2H3
InChIKeyXIJGFMWWYXXYSN-UHFFFAOYSA-N
MW286.34 g/mol
LogP5.32
Rot. Bonds

About 1,7-dimethyl-5-(trifluoromethyl)phthalazine;ethane

1,7-dimethyl-5-(trifluoromethyl)phthalazine;ethane (PubChem CID 177201146) has the molecular formula C15H21F3N2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 1,7-dimethyl-5-(trifluoromethyl)phthalazine;ethane.

Molecular Properties

Compound Name1,7-dimethyl-5-(trifluoromethyl)phthalazine;ethane
PubChem CID177201146
Molecular FormulaC15H21F3N2
Molecular Weight286.34 g/mol
Exact Mass286.17
IUPAC Name1,7-dimethyl-5-(trifluoromethyl)phthalazine;ethane
SMILESCC.CC.Cc1cc(C(F)(F)F)c2cnnc(C)c2c1
InChIInChI=1S/C11H9F3N2.2C2H6/c1-6-3-8-7(2)16-15-5-9(8)10(4-6)11(12,13)14;2*1-2/h3-5H,1-2H3;2*1-2H3
InChIKeyXIJGFMWWYXXYSN-UHFFFAOYSA-N
XLogP5.32
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.34
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-5-(trifluoromethyl)phthalazine;ethane?
The IUPAC name of 1,7-dimethyl-5-(trifluoromethyl)phthalazine;ethane (CID 177201146) is 1,7-dimethyl-5-(trifluoromethyl)phthalazine;ethane.
What is the SMILES notation for 1,7-dimethyl-5-(trifluoromethyl)phthalazine;ethane?
The canonical SMILES for 1,7-dimethyl-5-(trifluoromethyl)phthalazine;ethane is CC.CC.Cc1cc(C(F)(F)F)c2cnnc(C)c2c1.
What is the InChIKey of 1,7-dimethyl-5-(trifluoromethyl)phthalazine;ethane?
The InChIKey is XIJGFMWWYXXYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2.2C2H6/c1-6-3-8-7(2)16-15-5-9(8)10(4-6)11(12,13)14;2*1-2/h3-5H,1-2H3;2*1-2H3.
What are the key properties of 1,7-dimethyl-5-(trifluoromethyl)phthalazine;ethane?
1,7-dimethyl-5-(trifluoromethyl)phthalazine;ethane has a molecular weight of 286.34 g/mol, XLogP of 5.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-5-(trifluoromethyl)phthalazine;ethane is sourced from PubChem (CID 177201146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).