3-hexyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate

C11H17F3N2O2 — CID 154703522

IUPAC3-hexyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESCCCCCC[n+]1cc[nH]c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H16N2.C2HF3O2/c1-2-3-4-5-7-11-8-6-10-9-11;3-2(4,5)1(6)7/h6,8-9H,2-5,7H2,1H3;(H,6,7)
InChIKeyAQCRFLWRBVMCAC-UHFFFAOYSA-N
MW266.26 g/mol
LogP1.18
Rot. Bonds5

About 3-hexyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate

3-hexyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate (PubChem CID 154703522) has the molecular formula C11H17F3N2O2 and a molecular weight of 266.26 g/mol. Its IUPAC name is 3-hexyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-hexyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
PubChem CID154703522
Molecular FormulaC11H17F3N2O2
Molecular Weight266.26 g/mol
Exact Mass266.12
IUPAC Name3-hexyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESCCCCCC[n+]1cc[nH]c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H16N2.C2HF3O2/c1-2-3-4-5-7-11-8-6-10-9-11;3-2(4,5)1(6)7/h6,8-9H,2-5,7H2,1H3;(H,6,7)
InChIKeyAQCRFLWRBVMCAC-UHFFFAOYSA-N
XLogP1.18
TPSA59.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 51.18
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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Related Compounds

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CID 134716361
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CID 69396571
3-hexadecyl-1H-imidazol-3-ium bromide
CID 66717877
3-decyl-1H-imidazol-3-ium tetrafluoroborate
CID 154630009
acetic acid;3-butyl-1H-imidazol-3-ium;phosphanylphosphane
CID 161077418
3-[12-(1H-imidazol-3-ium-3-yl)dodecyl]-1H-imidazol-3-ium
CID 11454501
1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-octadecyl-1H-imidazol-3-ium
CID 161139240
5-(1H-imidazol-3-ium-3-yl)pentan-1-ol
CID 138683192
3-(dodecoxymethyl)-1H-imidazol-3-ium;2-hydroxypropanoate
CID 134716409
3-(3-methylhexadecyl)-1H-imidazol-3-ium bromide
CID 141318726
N-[(4-fluorophenyl)methylideneamino]-1-hexadecylpyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetate
CID 135392035
4-(1H-imidazol-3-ium-3-yl)butanoic acid bromide
CID 139198091

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The IUPAC name of 3-hexyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate (CID 154703522) is 3-hexyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-hexyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 3-hexyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate is CCCCCC[n+]1cc[nH]c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-hexyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The InChIKey is AQCRFLWRBVMCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2.C2HF3O2/c1-2-3-4-5-7-11-8-6-10-9-11;3-2(4,5)1(6)7/h6,8-9H,2-5,7H2,1H3;(H,6,7).
What are the key properties of 3-hexyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
3-hexyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate has a molecular weight of 266.26 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 154703522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).