[3-benzyl-2-butyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-4-yl]methyl acetate

C21H21F9N2O2 — CID 57150491

IUPAC[3-benzyl-2-butyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-4-yl]methyl acetate
SMILESCCCCc1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(COC(C)=O)n1Cc1ccccc1
InChIInChI=1S/C21H21F9N2O2/c1-3-4-10-16-31-17(18(22,23)19(24,25)20(26,27)21(28,29)30)15(12-34-13(2)33)32(16)11-14-8-6-5-7-9-14/h5-9H,3-4,10-12H2,1-2H3
InChIKeySHCFLSMBUPXMFN-UHFFFAOYSA-N
MW504.39 g/mol
LogP6.26
Rot. Bonds10

About [3-benzyl-2-butyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-4-yl]methyl acetate

[3-benzyl-2-butyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-4-yl]methyl acetate (PubChem CID 57150491) has the molecular formula C21H21F9N2O2 and a molecular weight of 504.39 g/mol. Its IUPAC name is [3-benzyl-2-butyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-4-yl]methyl acetate.

Molecular Properties

Compound Name[3-benzyl-2-butyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-4-yl]methyl acetate
PubChem CID57150491
Molecular FormulaC21H21F9N2O2
Molecular Weight504.39 g/mol
Exact Mass504.15
IUPAC Name[3-benzyl-2-butyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-4-yl]methyl acetate
SMILESCCCCc1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(COC(C)=O)n1Cc1ccccc1
InChIInChI=1S/C21H21F9N2O2/c1-3-4-10-16-31-17(18(22,23)19(24,25)20(26,27)21(28,29)30)15(12-34-13(2)33)32(16)11-14-8-6-5-7-9-14/h5-9H,3-4,10-12H2,1-2H3
InChIKeySHCFLSMBUPXMFN-UHFFFAOYSA-N
XLogP6.26
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.39
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1H-Imidazole-1-propanenitrile, 4,5-bis[(2-cyanoethoxy)methyl]-2-phenyl-
CID 103430
1H-Imidazole-4-methanol, 2-butyl-5-chloro-1-((2-chlorophenyl)methyl)-, 4-acetate
CID 195682
Ethyl 5-amino-1-benzyl-2-methylimidazole-4-carboxylate
CID 10682711
1-Cyanoethyl-2-phenyl-4,5-di(cyanoethoxymethyl)imidazole
CID 21972224
1-(Cyclopropylmethoxymethyl)-8-[(4-fluorophenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118743393
8-[(4-Fluorophenyl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745381
Methyl 2-(1-benzyl-4,5-dimethylimidazol-2-yl)-2,3,3,3-tetrafluoropropanoate
CID 177474278
[3-(4-Fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]methyl acetate
CID 13982413
2-[4-[[5-(Acetyloxymethyl)-2-butyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetic acid
CID 19072493
Tert-butyl 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetate
CID 19072509
2-[4-[[2-Butyl-5-(hydroxymethyl)-4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetic acid
CID 19072535
[5-(4-Fluorophenyl)-2-phenyl-3-propan-2-ylimidazol-4-yl]methyl acetate
CID 21273585

Frequently Asked Questions

What is the IUPAC name of [3-benzyl-2-butyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-4-yl]methyl acetate?
The IUPAC name of [3-benzyl-2-butyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-4-yl]methyl acetate (CID 57150491) is [3-benzyl-2-butyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-4-yl]methyl acetate.
What is the SMILES notation for [3-benzyl-2-butyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-4-yl]methyl acetate?
The canonical SMILES for [3-benzyl-2-butyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-4-yl]methyl acetate is CCCCc1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(COC(C)=O)n1Cc1ccccc1.
What is the InChIKey of [3-benzyl-2-butyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-4-yl]methyl acetate?
The InChIKey is SHCFLSMBUPXMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F9N2O2/c1-3-4-10-16-31-17(18(22,23)19(24,25)20(26,27)21(28,29)30)15(12-34-13(2)33)32(16)11-14-8-6-5-7-9-14/h5-9H,3-4,10-12H2,1-2H3.
What are the key properties of [3-benzyl-2-butyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-4-yl]methyl acetate?
[3-benzyl-2-butyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-4-yl]methyl acetate has a molecular weight of 504.39 g/mol, XLogP of 6.26, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzyl-2-butyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-4-yl]methyl acetate is sourced from PubChem (CID 57150491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).