methyl 5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-1H-imidazole-4-carboxylate

C10H11F5N2O2 — CID 11000624

IUPACmethyl 5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-1H-imidazole-4-carboxylate
SMILESCCCc1nc(C(=O)OC)c(C(F)(F)C(F)(F)F)[nH]1
InChIInChI=1S/C10H11F5N2O2/c1-3-4-5-16-6(8(18)19-2)7(17-5)9(11,12)10(13,14)15/h3-4H2,1-2H3,(H,16,17)
InChIKeyBCIVUDCPEOVGBW-UHFFFAOYSA-N
MW286.20 g/mol
LogP2.80
Rot. Bonds4

About methyl 5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-1H-imidazole-4-carboxylate

methyl 5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-1H-imidazole-4-carboxylate (PubChem CID 11000624) has the molecular formula C10H11F5N2O2 and a molecular weight of 286.20 g/mol. Its IUPAC name is methyl 5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-1H-imidazole-4-carboxylate
PubChem CID11000624
Molecular FormulaC10H11F5N2O2
Molecular Weight286.20 g/mol
Exact Mass286.07
IUPAC Namemethyl 5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-1H-imidazole-4-carboxylate
SMILESCCCc1nc(C(=O)OC)c(C(F)(F)C(F)(F)F)[nH]1
InChIInChI=1S/C10H11F5N2O2/c1-3-4-5-16-6(8(18)19-2)7(17-5)9(11,12)10(13,14)15/h3-4H2,1-2H3,(H,16,17)
InChIKeyBCIVUDCPEOVGBW-UHFFFAOYSA-N
XLogP2.80
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-1H-imidazole-4-carboxylate?
The IUPAC name of methyl 5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-1H-imidazole-4-carboxylate (CID 11000624) is methyl 5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-1H-imidazole-4-carboxylate.
What is the SMILES notation for methyl 5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-1H-imidazole-4-carboxylate?
The canonical SMILES for methyl 5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-1H-imidazole-4-carboxylate is CCCc1nc(C(=O)OC)c(C(F)(F)C(F)(F)F)[nH]1.
What is the InChIKey of methyl 5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-1H-imidazole-4-carboxylate?
The InChIKey is BCIVUDCPEOVGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F5N2O2/c1-3-4-5-16-6(8(18)19-2)7(17-5)9(11,12)10(13,14)15/h3-4H2,1-2H3,(H,16,17).
What are the key properties of methyl 5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-1H-imidazole-4-carboxylate?
methyl 5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-1H-imidazole-4-carboxylate has a molecular weight of 286.20 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 11000624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).