2,2-dimethyl-6-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]hexanenitrile

C13H18F3N3O2 — CID 106710260

IUPAC2,2-dimethyl-6-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]hexanenitrile
SMILESCC(C)(C#N)CCCCN1C(=O)NC(C)(C(F)(F)F)C1=O
InChIInChI=1S/C13H18F3N3O2/c1-11(2,8-17)6-4-5-7-19-9(20)12(3,13(14,15)16)18-10(19)21/h4-7H2,1-3H3,(H,18,21)
InChIKeyAZYSIGMUWGRBNX-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.58
Rot. Bonds5

About 2,2-dimethyl-6-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]hexanenitrile

2,2-dimethyl-6-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]hexanenitrile (PubChem CID 106710260) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 2,2-dimethyl-6-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]hexanenitrile
PubChem CID106710260
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name2,2-dimethyl-6-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]hexanenitrile
SMILESCC(C)(C#N)CCCCN1C(=O)NC(C)(C(F)(F)F)C1=O
InChIInChI=1S/C13H18F3N3O2/c1-11(2,8-17)6-4-5-7-19-9(20)12(3,13(14,15)16)18-10(19)21/h4-7H2,1-3H3,(H,18,21)
InChIKeyAZYSIGMUWGRBNX-UHFFFAOYSA-N
XLogP2.58
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]hexanenitrile (CID 106710260) is 2,2-dimethyl-6-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]hexanenitrile is CC(C)(C#N)CCCCN1C(=O)NC(C)(C(F)(F)F)C1=O.
What is the InChIKey of 2,2-dimethyl-6-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]hexanenitrile?
The InChIKey is AZYSIGMUWGRBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-11(2,8-17)6-4-5-7-19-9(20)12(3,13(14,15)16)18-10(19)21/h4-7H2,1-3H3,(H,18,21).
What are the key properties of 2,2-dimethyl-6-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]hexanenitrile?
2,2-dimethyl-6-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]hexanenitrile has a molecular weight of 305.30 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]hexanenitrile is sourced from PubChem (CID 106710260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).