5-[(3E)-5,5-difluoro-4-methylpenta-1,3-dien-2-yl]-2-propan-2-yl-1H-imidazole

C12H16F2N2 — CID 142298610

IUPAC5-[(3E)-5,5-difluoro-4-methylpenta-1,3-dien-2-yl]-2-propan-2-yl-1H-imidazole
SMILESC=C(/C=C(\C)C(F)F)c1cnc(C(C)C)[nH]1
InChIInChI=1S/C12H16F2N2/c1-7(2)12-15-6-10(16-12)8(3)5-9(4)11(13)14/h5-7,11H,3H2,1-2,4H3,(H,15,16)/b9-5+
InChIKeyZIAWDUSSSAITIC-WEVVVXLNSA-N
MW226.27 g/mol
LogP3.76
Rot. Bonds4

About 5-[(3E)-5,5-difluoro-4-methylpenta-1,3-dien-2-yl]-2-propan-2-yl-1H-imidazole

5-[(3E)-5,5-difluoro-4-methylpenta-1,3-dien-2-yl]-2-propan-2-yl-1H-imidazole (PubChem CID 142298610) has the molecular formula C12H16F2N2 and a molecular weight of 226.27 g/mol. Its IUPAC name is 5-[(3E)-5,5-difluoro-4-methylpenta-1,3-dien-2-yl]-2-propan-2-yl-1H-imidazole.

Molecular Properties

Compound Name5-[(3E)-5,5-difluoro-4-methylpenta-1,3-dien-2-yl]-2-propan-2-yl-1H-imidazole
PubChem CID142298610
Molecular FormulaC12H16F2N2
Molecular Weight226.27 g/mol
Exact Mass226.13
IUPAC Name5-[(3E)-5,5-difluoro-4-methylpenta-1,3-dien-2-yl]-2-propan-2-yl-1H-imidazole
SMILESC=C(/C=C(\C)C(F)F)c1cnc(C(C)C)[nH]1
InChIInChI=1S/C12H16F2N2/c1-7(2)12-15-6-10(16-12)8(3)5-9(4)11(13)14/h5-7,11H,3H2,1-2,4H3,(H,15,16)/b9-5+
InChIKeyZIAWDUSSSAITIC-WEVVVXLNSA-N
XLogP3.76
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-propan-2-yl-1H-imidazole-5-carboxamide
CID 131063419
5-fluoro-2-propan-2-yl-1H-imidazole
CID 146392910
2,5-di(propan-2-yl)-1H-imidazole
CID 161147285
N-(5-fluoro-2-methylphenyl)-2-propan-2-yl-1H-imidazole-5-carboxamide
CID 86768472
2-propan-2-yl-1H-imidazole-5-carbothialdehyde
CID 45095924
methyl 2-(1-amino-2-methylpropyl)-1H-imidazole-5-carboxylate
CID 18934649
CID 69338607
CID 69338607
2-propan-2-yl-1H-imidazole-5-sulfonic acid
CID 19864190
2-fluoro-5-(2-propan-2-yl-1H-imidazol-5-yl)phenol
CID 115031921
2-(1-aminoethyl)-1H-imidazole-5-carboxylic acid
CID 105430229
2-(1-methylsulfonylethyl)-1H-imidazole-5-carboxylic acid
CID 116633326
methyl 2-[(2S)-butan-2-yl]-1H-imidazole-5-carboxylate
CID 54051746

Frequently Asked Questions

What is the IUPAC name of 5-[(3E)-5,5-difluoro-4-methylpenta-1,3-dien-2-yl]-2-propan-2-yl-1H-imidazole?
The IUPAC name of 5-[(3E)-5,5-difluoro-4-methylpenta-1,3-dien-2-yl]-2-propan-2-yl-1H-imidazole (CID 142298610) is 5-[(3E)-5,5-difluoro-4-methylpenta-1,3-dien-2-yl]-2-propan-2-yl-1H-imidazole.
What is the SMILES notation for 5-[(3E)-5,5-difluoro-4-methylpenta-1,3-dien-2-yl]-2-propan-2-yl-1H-imidazole?
The canonical SMILES for 5-[(3E)-5,5-difluoro-4-methylpenta-1,3-dien-2-yl]-2-propan-2-yl-1H-imidazole is C=C(/C=C(\C)C(F)F)c1cnc(C(C)C)[nH]1.
What is the InChIKey of 5-[(3E)-5,5-difluoro-4-methylpenta-1,3-dien-2-yl]-2-propan-2-yl-1H-imidazole?
The InChIKey is ZIAWDUSSSAITIC-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H16F2N2/c1-7(2)12-15-6-10(16-12)8(3)5-9(4)11(13)14/h5-7,11H,3H2,1-2,4H3,(H,15,16)/b9-5+.
What are the key properties of 5-[(3E)-5,5-difluoro-4-methylpenta-1,3-dien-2-yl]-2-propan-2-yl-1H-imidazole?
5-[(3E)-5,5-difluoro-4-methylpenta-1,3-dien-2-yl]-2-propan-2-yl-1H-imidazole has a molecular weight of 226.27 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E)-5,5-difluoro-4-methylpenta-1,3-dien-2-yl]-2-propan-2-yl-1H-imidazole is sourced from PubChem (CID 142298610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).