7-aminohepta-2,4,6-triynal;1,6-dimethyl-4-(trifluoromethyl)pyridin-2-one;hepta-1,3,5-triyn-1-ol;6-methyl-4-(trifluoromethyl)-1H-pyridin-2-one;hexahydrofluoride

C29H27F12N3O4 — CID 161497075

IUPAC7-aminohepta-2,4,6-triynal;1,6-dimethyl-4-(trifluoromethyl)pyridin-2-one;hepta-1,3,5-triyn-1-ol;6-methyl-4-(trifluoromethyl)-1H-pyridin-2-one;hexahydrofluoride
SMILESCC#CC#CC#CO.Cc1cc(C(F)(F)F)cc(=O)[nH]1.Cc1cc(C(F)(F)F)cc(=O)n1C.F.F.F.F.F.F.NC#CC#CC#CC=O
InChIInChI=1S/C8H8F3NO.C7H6F3NO.C7H3NO.C7H4O.6FH/c1-5-3-6(8(9,10)11)4-7(13)12(5)2;1-4-2-5(7(8,9)10)3-6(12)11-4;8-6-4-2-1-3-5-7-9;1-2-3-4-5-6-7-8;;;;;;/h3-4H,1-2H3;2-3H,1H3,(H,11,12);7H,8H2;8H,1H3;6*1H
InChIKeyWGIUPCPHDNXECN-UHFFFAOYSA-N
MW709.53 g/mol
LogP3.79
Rot. Bonds

About 7-aminohepta-2,4,6-triynal;1,6-dimethyl-4-(trifluoromethyl)pyridin-2-one;hepta-1,3,5-triyn-1-ol;6-methyl-4-(trifluoromethyl)-1H-pyridin-2-one;hexahydrofluoride

7-aminohepta-2,4,6-triynal;1,6-dimethyl-4-(trifluoromethyl)pyridin-2-one;hepta-1,3,5-triyn-1-ol;6-methyl-4-(trifluoromethyl)-1H-pyridin-2-one;hexahydrofluoride (PubChem CID 161497075) has the molecular formula C29H27F12N3O4 and a molecular weight of 709.53 g/mol. Its IUPAC name is 7-aminohepta-2,4,6-triynal;1,6-dimethyl-4-(trifluoromethyl)pyridin-2-one;hepta-1,3,5-triyn-1-ol;6-methyl-4-(trifluoromethyl)-1H-pyridin-2-one;hexahydrofluoride.

Molecular Properties

Compound Name7-aminohepta-2,4,6-triynal;1,6-dimethyl-4-(trifluoromethyl)pyridin-2-one;hepta-1,3,5-triyn-1-ol;6-methyl-4-(trifluoromethyl)-1H-pyridin-2-one;hexahydrofluoride
PubChem CID161497075
Molecular FormulaC29H27F12N3O4
Molecular Weight709.53 g/mol
Exact Mass709.18
IUPAC Name7-aminohepta-2,4,6-triynal;1,6-dimethyl-4-(trifluoromethyl)pyridin-2-one;hepta-1,3,5-triyn-1-ol;6-methyl-4-(trifluoromethyl)-1H-pyridin-2-one;hexahydrofluoride
SMILESCC#CC#CC#CO.Cc1cc(C(F)(F)F)cc(=O)[nH]1.Cc1cc(C(F)(F)F)cc(=O)n1C.F.F.F.F.F.F.NC#CC#CC#CC=O
InChIInChI=1S/C8H8F3NO.C7H6F3NO.C7H3NO.C7H4O.6FH/c1-5-3-6(8(9,10)11)4-7(13)12(5)2;1-4-2-5(7(8,9)10)3-6(12)11-4;8-6-4-2-1-3-5-7-9;1-2-3-4-5-6-7-8;;;;;;/h3-4H,1-2H3;2-3H,1H3,(H,11,12);7H,8H2;8H,1H3;6*1H
InChIKeyWGIUPCPHDNXECN-UHFFFAOYSA-N
XLogP3.79
TPSA118.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.53
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,6-dimethyl-4-(trifluoromethyl)pyridin-2-one;methane;6-methyl-4-(trifluoromethyl)-1H-pyridin-2-one
CID 160978179

Frequently Asked Questions

What is the IUPAC name of 7-aminohepta-2,4,6-triynal;1,6-dimethyl-4-(trifluoromethyl)pyridin-2-one;hepta-1,3,5-triyn-1-ol;6-methyl-4-(trifluoromethyl)-1H-pyridin-2-one;hexahydrofluoride?
The IUPAC name of 7-aminohepta-2,4,6-triynal;1,6-dimethyl-4-(trifluoromethyl)pyridin-2-one;hepta-1,3,5-triyn-1-ol;6-methyl-4-(trifluoromethyl)-1H-pyridin-2-one;hexahydrofluoride (CID 161497075) is 7-aminohepta-2,4,6-triynal;1,6-dimethyl-4-(trifluoromethyl)pyridin-2-one;hepta-1,3,5-triyn-1-ol;6-methyl-4-(trifluoromethyl)-1H-pyridin-2-one;hexahydrofluoride.
What is the SMILES notation for 7-aminohepta-2,4,6-triynal;1,6-dimethyl-4-(trifluoromethyl)pyridin-2-one;hepta-1,3,5-triyn-1-ol;6-methyl-4-(trifluoromethyl)-1H-pyridin-2-one;hexahydrofluoride?
The canonical SMILES for 7-aminohepta-2,4,6-triynal;1,6-dimethyl-4-(trifluoromethyl)pyridin-2-one;hepta-1,3,5-triyn-1-ol;6-methyl-4-(trifluoromethyl)-1H-pyridin-2-one;hexahydrofluoride is CC#CC#CC#CO.Cc1cc(C(F)(F)F)cc(=O)[nH]1.Cc1cc(C(F)(F)F)cc(=O)n1C.F.F.F.F.F.F.NC#CC#CC#CC=O.
What is the InChIKey of 7-aminohepta-2,4,6-triynal;1,6-dimethyl-4-(trifluoromethyl)pyridin-2-one;hepta-1,3,5-triyn-1-ol;6-methyl-4-(trifluoromethyl)-1H-pyridin-2-one;hexahydrofluoride?
The InChIKey is WGIUPCPHDNXECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO.C7H6F3NO.C7H3NO.C7H4O.6FH/c1-5-3-6(8(9,10)11)4-7(13)12(5)2;1-4-2-5(7(8,9)10)3-6(12)11-4;8-6-4-2-1-3-5-7-9;1-2-3-4-5-6-7-8;;;;;;/h3-4H,1-2H3;2-3H,1H3,(H,11,12);7H,8H2;8H,1H3;6*1H.
What are the key properties of 7-aminohepta-2,4,6-triynal;1,6-dimethyl-4-(trifluoromethyl)pyridin-2-one;hepta-1,3,5-triyn-1-ol;6-methyl-4-(trifluoromethyl)-1H-pyridin-2-one;hexahydrofluoride?
7-aminohepta-2,4,6-triynal;1,6-dimethyl-4-(trifluoromethyl)pyridin-2-one;hepta-1,3,5-triyn-1-ol;6-methyl-4-(trifluoromethyl)-1H-pyridin-2-one;hexahydrofluoride has a molecular weight of 709.53 g/mol, XLogP of 3.79, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-aminohepta-2,4,6-triynal;1,6-dimethyl-4-(trifluoromethyl)pyridin-2-one;hepta-1,3,5-triyn-1-ol;6-methyl-4-(trifluoromethyl)-1H-pyridin-2-one;hexahydrofluoride is sourced from PubChem (CID 161497075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).