3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;hydron;2-methylidene-4-(trifluoromethyl)-1H-pyridine

C23H37F3N3O2+ — CID 157480796

IUPAC3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;hydron;2-methylidene-4-(trifluoromethyl)-1H-pyridine
SMILESC=C1C=C(C(F)(F)F)C=CN1.CC(=CC(C)C)CC(N)=O.CC(=CC(N)=O)CC(C)C.[H+]
InChIInChI=1S/2C8H15NO.C7H6F3N/c2*1-6(2)4-7(3)5-8(9)10;1-5-4-6(2-3-11-5)7(8,9)10/h5-6H,4H2,1-3H3,(H2,9,10);4,6H,5H2,1-3H3,(H2,9,10);2-4,11H,1H2/p+1
InChIKeyBWDCHZNVHNRRNG-UHFFFAOYSA-O
MW444.56 g/mol
LogP5.15
Rot. Bonds6

About 3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;hydron;2-methylidene-4-(trifluoromethyl)-1H-pyridine

3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;hydron;2-methylidene-4-(trifluoromethyl)-1H-pyridine (PubChem CID 157480796) has the molecular formula C23H37F3N3O2+ and a molecular weight of 444.56 g/mol. Its IUPAC name is 3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;hydron;2-methylidene-4-(trifluoromethyl)-1H-pyridine.

Molecular Properties

Compound Name3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;hydron;2-methylidene-4-(trifluoromethyl)-1H-pyridine
PubChem CID157480796
Molecular FormulaC23H37F3N3O2+
Molecular Weight444.56 g/mol
Exact Mass444.28
IUPAC Name3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;hydron;2-methylidene-4-(trifluoromethyl)-1H-pyridine
SMILESC=C1C=C(C(F)(F)F)C=CN1.CC(=CC(C)C)CC(N)=O.CC(=CC(N)=O)CC(C)C.[H+]
InChIInChI=1S/2C8H15NO.C7H6F3N/c2*1-6(2)4-7(3)5-8(9)10;1-5-4-6(2-3-11-5)7(8,9)10/h5-6H,4H2,1-3H3,(H2,9,10);4,6H,5H2,1-3H3,(H2,9,10);2-4,11H,1H2/p+1
InChIKeyBWDCHZNVHNRRNG-UHFFFAOYSA-O
XLogP5.15
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;hydron;2-methylidene-4-(trifluoromethyl)-1H-pyridine?
The IUPAC name of 3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;hydron;2-methylidene-4-(trifluoromethyl)-1H-pyridine (CID 157480796) is 3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;hydron;2-methylidene-4-(trifluoromethyl)-1H-pyridine.
What is the SMILES notation for 3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;hydron;2-methylidene-4-(trifluoromethyl)-1H-pyridine?
The canonical SMILES for 3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;hydron;2-methylidene-4-(trifluoromethyl)-1H-pyridine is C=C1C=C(C(F)(F)F)C=CN1.CC(=CC(C)C)CC(N)=O.CC(=CC(N)=O)CC(C)C.[H+].
What is the InChIKey of 3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;hydron;2-methylidene-4-(trifluoromethyl)-1H-pyridine?
The InChIKey is BWDCHZNVHNRRNG-UHFFFAOYSA-O. The full InChI is InChI=1S/2C8H15NO.C7H6F3N/c2*1-6(2)4-7(3)5-8(9)10;1-5-4-6(2-3-11-5)7(8,9)10/h5-6H,4H2,1-3H3,(H2,9,10);4,6H,5H2,1-3H3,(H2,9,10);2-4,11H,1H2/p+1.
What are the key properties of 3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;hydron;2-methylidene-4-(trifluoromethyl)-1H-pyridine?
3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;hydron;2-methylidene-4-(trifluoromethyl)-1H-pyridine has a molecular weight of 444.56 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;hydron;2-methylidene-4-(trifluoromethyl)-1H-pyridine is sourced from PubChem (CID 157480796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).