2,2,3,3,4,4,4-heptafluorobutanoic acid;1-propylimidazole

C10H11F7N2O2 — CID 174635436

IUPAC2,2,3,3,4,4,4-heptafluorobutanoic acid;1-propylimidazole
SMILESCCCn1ccnc1.O=C(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H10N2.C4HF7O2/c1-2-4-8-5-3-7-6-8;5-2(6,1(12)13)3(7,8)4(9,10)11/h3,5-6H,2,4H2,1H3;(H,12,13)
InChIKeySBUZWTBPMCRJJQ-UHFFFAOYSA-N
MW324.20 g/mol
LogP3.20
Rot. Bonds4

About 2,2,3,3,4,4,4-heptafluorobutanoic acid;1-propylimidazole

2,2,3,3,4,4,4-heptafluorobutanoic acid;1-propylimidazole (PubChem CID 174635436) has the molecular formula C10H11F7N2O2 and a molecular weight of 324.20 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutanoic acid;1-propylimidazole.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutanoic acid;1-propylimidazole
PubChem CID174635436
Molecular FormulaC10H11F7N2O2
Molecular Weight324.20 g/mol
Exact Mass324.07
IUPAC Name2,2,3,3,4,4,4-heptafluorobutanoic acid;1-propylimidazole
SMILESCCCn1ccnc1.O=C(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H10N2.C4HF7O2/c1-2-4-8-5-3-7-6-8;5-2(6,1(12)13)3(7,8)4(9,10)11/h3,5-6H,2,4H2,1H3;(H,12,13)
InChIKeySBUZWTBPMCRJJQ-UHFFFAOYSA-N
XLogP3.20
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 53.20
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

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CID 2794718
1H-Imidazole-1-butanoic acid
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CID 11658353
Ethyl 1H-imidazole-1-butanoate
CID 3055389
3-(1H-imidazol-1-yl)butanoic acid
CID 3101198
3-(2-methyl-1H-imidazol-1-yl)propanoic acid
CID 654387
5-(1H-Imidazol-1-yl)pentanoic acid hydrochloride
CID 45259324
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
6-Imidazol-1-ylhexanoic acid;hydrochloride
CID 45264028
Imidazole-1-butyric acid, 2-methyl-
CID 3066546

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutanoic acid;1-propylimidazole?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutanoic acid;1-propylimidazole (CID 174635436) is 2,2,3,3,4,4,4-heptafluorobutanoic acid;1-propylimidazole.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutanoic acid;1-propylimidazole?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutanoic acid;1-propylimidazole is CCCn1ccnc1.O=C(O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutanoic acid;1-propylimidazole?
The InChIKey is SBUZWTBPMCRJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2.C4HF7O2/c1-2-4-8-5-3-7-6-8;5-2(6,1(12)13)3(7,8)4(9,10)11/h3,5-6H,2,4H2,1H3;(H,12,13).
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutanoic acid;1-propylimidazole?
2,2,3,3,4,4,4-heptafluorobutanoic acid;1-propylimidazole has a molecular weight of 324.20 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutanoic acid;1-propylimidazole is sourced from PubChem (CID 174635436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).