1-methyl-3-propylimidazol-1-ium;2,2,2-trifluoroacetate

C9H13F3N2O2 — CID 156905614

IUPAC1-methyl-3-propylimidazol-1-ium;2,2,2-trifluoroacetate
SMILESCCCn1cc[n+](C)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H13N2.C2HF3O2/c1-3-4-9-6-5-8(2)7-9;3-2(4,5)1(6)7/h5-7H,3-4H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyBZSLRNYQOJPZSP-UHFFFAOYSA-M
MW238.21 g/mol
LogP0.02
Rot. Bonds2

About 1-methyl-3-propylimidazol-1-ium;2,2,2-trifluoroacetate

1-methyl-3-propylimidazol-1-ium;2,2,2-trifluoroacetate (PubChem CID 156905614) has the molecular formula C9H13F3N2O2 and a molecular weight of 238.21 g/mol. Its IUPAC name is 1-methyl-3-propylimidazol-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-methyl-3-propylimidazol-1-ium;2,2,2-trifluoroacetate
PubChem CID156905614
Molecular FormulaC9H13F3N2O2
Molecular Weight238.21 g/mol
Exact Mass238.09
IUPAC Name1-methyl-3-propylimidazol-1-ium;2,2,2-trifluoroacetate
SMILESCCCn1cc[n+](C)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H13N2.C2HF3O2/c1-3-4-9-6-5-8(2)7-9;3-2(4,5)1(6)7/h5-7H,3-4H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyBZSLRNYQOJPZSP-UHFFFAOYSA-M
XLogP0.02
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-imidazol-1-yl)propanoic acid
CID 2794718
1-Ethyl-3-methylimidazolium acetate
CID 11658353
Ethyl 1H-imidazole-1-butanoate
CID 3055389
ethyl 3-(1H-imidazol-1-yl)propanoate
CID 11845203
2,2,2-trifluoro-1-(1-methyl-1H-imidazol-2-yl)ethan-1-one
CID 12325302
3-(2-methyl-1H-imidazol-1-yl)propanoic acid
CID 654387
2-Imidazol-1-ylbutyl acetate
CID 44410441
1-Ethyl-3-methylimidazolium Trifluoroacetate
CID 9815936
1-Butyl-3-methylimidazolium Trifluoroacetate
CID 10125280
1-Butyl-3-methylimidazolium Acetate
CID 15953398
(1-Methyl-1H-imidazol-2-yl)acetic acid
CID 23043581
1-Ethyl-3-methylimidazolium aminoacetate
CID 55212081

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propylimidazol-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 1-methyl-3-propylimidazol-1-ium;2,2,2-trifluoroacetate (CID 156905614) is 1-methyl-3-propylimidazol-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-methyl-3-propylimidazol-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 1-methyl-3-propylimidazol-1-ium;2,2,2-trifluoroacetate is CCCn1cc[n+](C)c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-methyl-3-propylimidazol-1-ium;2,2,2-trifluoroacetate?
The InChIKey is BZSLRNYQOJPZSP-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13N2.C2HF3O2/c1-3-4-9-6-5-8(2)7-9;3-2(4,5)1(6)7/h5-7H,3-4H2,1-2H3;(H,6,7)/q+1;/p-1.
What are the key properties of 1-methyl-3-propylimidazol-1-ium;2,2,2-trifluoroacetate?
1-methyl-3-propylimidazol-1-ium;2,2,2-trifluoroacetate has a molecular weight of 238.21 g/mol, XLogP of 0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propylimidazol-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 156905614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).