1-butylimidazole;2,2,2-trifluoroacetic acid

C9H13F3N2O2 — CID 67176708

IUPAC1-butylimidazole;2,2,2-trifluoroacetic acid
SMILESCCCCn1ccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H12N2.C2HF3O2/c1-2-3-5-9-6-4-8-7-9;3-2(4,5)1(6)7/h4,6-7H,2-3,5H2,1H3;(H,6,7)
InChIKeyUAXQCCPEUSGMGZ-UHFFFAOYSA-N
MW238.21 g/mol
LogP2.32
Rot. Bonds3

About 1-butylimidazole;2,2,2-trifluoroacetic acid

1-butylimidazole;2,2,2-trifluoroacetic acid (PubChem CID 67176708) has the molecular formula C9H13F3N2O2 and a molecular weight of 238.21 g/mol. Its IUPAC name is 1-butylimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-butylimidazole;2,2,2-trifluoroacetic acid
PubChem CID67176708
Molecular FormulaC9H13F3N2O2
Molecular Weight238.21 g/mol
Exact Mass238.09
IUPAC Name1-butylimidazole;2,2,2-trifluoroacetic acid
SMILESCCCCn1ccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H12N2.C2HF3O2/c1-2-3-5-9-6-4-8-7-9;3-2(4,5)1(6)7/h4,6-7H,2-3,5H2,1H3;(H,6,7)
InChIKeyUAXQCCPEUSGMGZ-UHFFFAOYSA-N
XLogP2.32
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-imidazol-1-yl)propanoic acid
CID 2794718
1H-Imidazole-1-butanoic acid
CID 3055390
1-Ethyl-3-methylimidazolium acetate
CID 11658353
ethyl 3-(1H-imidazol-1-yl)propanoate
CID 11845203
(2-Methyl-imidazol-1-yl)-acetic acid
CID 650088
3-(1H-imidazol-1-yl)butanoic acid
CID 3101198
3-(2-methyl-1H-imidazol-1-yl)propanoic acid
CID 654387
1-Propylimidazole-2-carboxylic acid
CID 64137870
8-Imidazol-1-yloct-2-ynoic acid;hydrochloride
CID 12870461
3-(2-isopropyl-1H-imidazol-1-yl)propanoic acid
CID 747640
Imidazole-1-butyric acid, 2-methyl-
CID 3066546
1-Ethyl-3-methylimidazolium Trifluoroacetate
CID 9815936

Frequently Asked Questions

What is the IUPAC name of 1-butylimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-butylimidazole;2,2,2-trifluoroacetic acid (CID 67176708) is 1-butylimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-butylimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-butylimidazole;2,2,2-trifluoroacetic acid is CCCCn1ccnc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-butylimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is UAXQCCPEUSGMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.C2HF3O2/c1-2-3-5-9-6-4-8-7-9;3-2(4,5)1(6)7/h4,6-7H,2-3,5H2,1H3;(H,6,7).
What are the key properties of 1-butylimidazole;2,2,2-trifluoroacetic acid?
1-butylimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 238.21 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67176708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).