1-butyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid

C12H15F7N2O2 — CID 171928931

IUPAC1-butyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid
SMILESCCCCn1ccnc1C.O=C(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H14N2.C4HF7O2/c1-3-4-6-10-7-5-9-8(10)2;5-2(6,1(12)13)3(7,8)4(9,10)11/h5,7H,3-4,6H2,1-2H3;(H,12,13)
InChIKeyBVIOHAPQRYZRPV-UHFFFAOYSA-N
MW352.25 g/mol
LogP3.90
Rot. Bonds5

About 1-butyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid

1-butyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid (PubChem CID 171928931) has the molecular formula C12H15F7N2O2 and a molecular weight of 352.25 g/mol. Its IUPAC name is 1-butyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid.

Molecular Properties

Compound Name1-butyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid
PubChem CID171928931
Molecular FormulaC12H15F7N2O2
Molecular Weight352.25 g/mol
Exact Mass352.10
IUPAC Name1-butyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid
SMILESCCCCn1ccnc1C.O=C(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H14N2.C4HF7O2/c1-3-4-6-10-7-5-9-8(10)2;5-2(6,1(12)13)3(7,8)4(9,10)11/h5,7H,3-4,6H2,1-2H3;(H,12,13)
InChIKeyBVIOHAPQRYZRPV-UHFFFAOYSA-N
XLogP3.90
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-imidazol-1-yl)propanoic acid
CID 2794718
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CID 3055390
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CID 3101198
3-(2-methyl-1H-imidazol-1-yl)propanoic acid
CID 654387
5-(1H-imidazol-1-yl)pentanoic acid
CID 12803313
3-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoic acid hydrochloride
CID 9549448
3-(2-isopropyl-1H-imidazol-1-yl)propanoic acid
CID 747640
Imidazole-1-butyric acid, 2-methyl-, ethyl ester
CID 3066545
Imidazole-1-butyric acid, 2-methyl-
CID 3066546
4,4,4-trifluoro-3-hydroxy-3-(1-methyl-1H-imidazol-2-yl)butanoic acid
CID 16227801
1-Ethyl-3-methylimidazolium Trifluoroacetate
CID 9815936
1-Butyl-3-methylimidazolium Trifluoroacetate
CID 10125280

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid?
The IUPAC name of 1-butyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid (CID 171928931) is 1-butyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid.
What is the SMILES notation for 1-butyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid?
The canonical SMILES for 1-butyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid is CCCCn1ccnc1C.O=C(O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-butyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid?
The InChIKey is BVIOHAPQRYZRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2.C4HF7O2/c1-3-4-6-10-7-5-9-8(10)2;5-2(6,1(12)13)3(7,8)4(9,10)11/h5,7H,3-4,6H2,1-2H3;(H,12,13).
What are the key properties of 1-butyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid?
1-butyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid has a molecular weight of 352.25 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid is sourced from PubChem (CID 171928931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).