3-methyl-2-pentyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate

C11H17F3N2O2 — CID 118061464

IUPAC3-methyl-2-pentyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESCCCCCc1[nH]cc[n+]1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H16N2.C2HF3O2/c1-3-4-5-6-9-10-7-8-11(9)2;3-2(4,5)1(6)7/h7-8H,3-6H2,1-2H3;(H,6,7)
InChIKeyNTTINPZKYNINLA-UHFFFAOYSA-N
MW266.26 g/mol
LogP0.87
Rot. Bonds4

About 3-methyl-2-pentyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate

3-methyl-2-pentyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate (PubChem CID 118061464) has the molecular formula C11H17F3N2O2 and a molecular weight of 266.26 g/mol. Its IUPAC name is 3-methyl-2-pentyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-methyl-2-pentyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
PubChem CID118061464
Molecular FormulaC11H17F3N2O2
Molecular Weight266.26 g/mol
Exact Mass266.12
IUPAC Name3-methyl-2-pentyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESCCCCCc1[nH]cc[n+]1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H16N2.C2HF3O2/c1-3-4-5-6-9-10-7-8-11(9)2;3-2(4,5)1(6)7/h7-8H,3-6H2,1-2H3;(H,6,7)
InChIKeyNTTINPZKYNINLA-UHFFFAOYSA-N
XLogP0.87
TPSA59.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-pentyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The IUPAC name of 3-methyl-2-pentyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate (CID 118061464) is 3-methyl-2-pentyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-methyl-2-pentyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 3-methyl-2-pentyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate is CCCCCc1[nH]cc[n+]1C.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-methyl-2-pentyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The InChIKey is NTTINPZKYNINLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2.C2HF3O2/c1-3-4-5-6-9-10-7-8-11(9)2;3-2(4,5)1(6)7/h7-8H,3-6H2,1-2H3;(H,6,7).
What are the key properties of 3-methyl-2-pentyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
3-methyl-2-pentyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate has a molecular weight of 266.26 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-pentyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 118061464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).