acetylene;2,5-dimethyl-4-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)-1H-imidazole

C12H15F3N2 — CID 142986006

IUPACacetylene;2,5-dimethyl-4-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)-1H-imidazole
SMILESC#C.CC(C)=C(c1nc(C)[nH]c1C)C(F)(F)F
InChIInChI=1S/C10H13F3N2.C2H2/c1-5(2)8(10(11,12)13)9-6(3)14-7(4)15-9;1-2/h1-4H3,(H,14,15);1-2H
InChIKeyCLZQZLOCGCXRTK-UHFFFAOYSA-N
MW244.26 g/mol
LogP3.63
Rot. Bonds1

About acetylene;2,5-dimethyl-4-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)-1H-imidazole

acetylene;2,5-dimethyl-4-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)-1H-imidazole (PubChem CID 142986006) has the molecular formula C12H15F3N2 and a molecular weight of 244.26 g/mol. Its IUPAC name is acetylene;2,5-dimethyl-4-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)-1H-imidazole.

Molecular Properties

Compound Nameacetylene;2,5-dimethyl-4-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)-1H-imidazole
PubChem CID142986006
Molecular FormulaC12H15F3N2
Molecular Weight244.26 g/mol
Exact Mass244.12
IUPAC Nameacetylene;2,5-dimethyl-4-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)-1H-imidazole
SMILESC#C.CC(C)=C(c1nc(C)[nH]c1C)C(F)(F)F
InChIInChI=1S/C10H13F3N2.C2H2/c1-5(2)8(10(11,12)13)9-6(3)14-7(4)15-9;1-2/h1-4H3,(H,14,15);1-2H
InChIKeyCLZQZLOCGCXRTK-UHFFFAOYSA-N
XLogP3.63
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;2,5-dimethyl-4-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)-1H-imidazole?
The IUPAC name of acetylene;2,5-dimethyl-4-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)-1H-imidazole (CID 142986006) is acetylene;2,5-dimethyl-4-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)-1H-imidazole.
What is the SMILES notation for acetylene;2,5-dimethyl-4-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)-1H-imidazole?
The canonical SMILES for acetylene;2,5-dimethyl-4-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)-1H-imidazole is C#C.CC(C)=C(c1nc(C)[nH]c1C)C(F)(F)F.
What is the InChIKey of acetylene;2,5-dimethyl-4-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)-1H-imidazole?
The InChIKey is CLZQZLOCGCXRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2.C2H2/c1-5(2)8(10(11,12)13)9-6(3)14-7(4)15-9;1-2/h1-4H3,(H,14,15);1-2H.
What are the key properties of acetylene;2,5-dimethyl-4-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)-1H-imidazole?
acetylene;2,5-dimethyl-4-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)-1H-imidazole has a molecular weight of 244.26 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2,5-dimethyl-4-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)-1H-imidazole is sourced from PubChem (CID 142986006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).