(6E,8Z)-1,4-dimethyl-3-phenyl-7-(trifluoromethyl)-5H-1,4-diazonine-2-carboxylic acid

C17H17F3N2O2 — CID 174195942

IUPAC(6E,8Z)-1,4-dimethyl-3-phenyl-7-(trifluoromethyl)-5H-1,4-diazonine-2-carboxylic acid
SMILESCN1/C=C\C(C(F)(F)F)=C/CN(C)C(c2ccccc2)=C1C(=O)O
InChIInChI=1S/C17H17F3N2O2/c1-21-10-8-13(17(18,19)20)9-11-22(2)15(16(23)24)14(21)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,23,24)/b11-9-,13-8+,15-14?
InChIKeyWGHNFCAJPISLNT-DLSSETJJSA-N
MW338.33 g/mol
LogP3.32
Rot. Bonds2

About (6E,8Z)-1,4-dimethyl-3-phenyl-7-(trifluoromethyl)-5H-1,4-diazonine-2-carboxylic acid

(6E,8Z)-1,4-dimethyl-3-phenyl-7-(trifluoromethyl)-5H-1,4-diazonine-2-carboxylic acid (PubChem CID 174195942) has the molecular formula C17H17F3N2O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is (6E,8Z)-1,4-dimethyl-3-phenyl-7-(trifluoromethyl)-5H-1,4-diazonine-2-carboxylic acid.

Molecular Properties

Compound Name(6E,8Z)-1,4-dimethyl-3-phenyl-7-(trifluoromethyl)-5H-1,4-diazonine-2-carboxylic acid
PubChem CID174195942
Molecular FormulaC17H17F3N2O2
Molecular Weight338.33 g/mol
Exact Mass338.12
IUPAC Name(6E,8Z)-1,4-dimethyl-3-phenyl-7-(trifluoromethyl)-5H-1,4-diazonine-2-carboxylic acid
SMILESCN1/C=C\C(C(F)(F)F)=C/CN(C)C(c2ccccc2)=C1C(=O)O
InChIInChI=1S/C17H17F3N2O2/c1-21-10-8-13(17(18,19)20)9-11-22(2)15(16(23)24)14(21)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,23,24)/b11-9-,13-8+,15-14?
InChIKeyWGHNFCAJPISLNT-DLSSETJJSA-N
XLogP3.32
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6E,8Z)-1,4-dimethyl-3-phenyl-7-(trifluoromethyl)-5H-1,4-diazonine-2-carboxylic acid?
The IUPAC name of (6E,8Z)-1,4-dimethyl-3-phenyl-7-(trifluoromethyl)-5H-1,4-diazonine-2-carboxylic acid (CID 174195942) is (6E,8Z)-1,4-dimethyl-3-phenyl-7-(trifluoromethyl)-5H-1,4-diazonine-2-carboxylic acid.
What is the SMILES notation for (6E,8Z)-1,4-dimethyl-3-phenyl-7-(trifluoromethyl)-5H-1,4-diazonine-2-carboxylic acid?
The canonical SMILES for (6E,8Z)-1,4-dimethyl-3-phenyl-7-(trifluoromethyl)-5H-1,4-diazonine-2-carboxylic acid is CN1/C=C\C(C(F)(F)F)=C/CN(C)C(c2ccccc2)=C1C(=O)O.
What is the InChIKey of (6E,8Z)-1,4-dimethyl-3-phenyl-7-(trifluoromethyl)-5H-1,4-diazonine-2-carboxylic acid?
The InChIKey is WGHNFCAJPISLNT-DLSSETJJSA-N. The full InChI is InChI=1S/C17H17F3N2O2/c1-21-10-8-13(17(18,19)20)9-11-22(2)15(16(23)24)14(21)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,23,24)/b11-9-,13-8+,15-14?.
What are the key properties of (6E,8Z)-1,4-dimethyl-3-phenyl-7-(trifluoromethyl)-5H-1,4-diazonine-2-carboxylic acid?
(6E,8Z)-1,4-dimethyl-3-phenyl-7-(trifluoromethyl)-5H-1,4-diazonine-2-carboxylic acid has a molecular weight of 338.33 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,8Z)-1,4-dimethyl-3-phenyl-7-(trifluoromethyl)-5H-1,4-diazonine-2-carboxylic acid is sourced from PubChem (CID 174195942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).