1-methylimidazole;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid

C12H7F15N2O2 — CID 162535079

IUPAC1-methylimidazole;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
SMILESCn1ccnc1.O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8HF15O2.C4H6N2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23;1-6-3-2-5-4-6/h(H,24,25);2-4H,1H3
InChIKeyWPALMBJHSLOAAS-UHFFFAOYSA-N
MW496.17 g/mol
LogP4.87
Rot. Bonds6

About 1-methylimidazole;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid

1-methylimidazole;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid (PubChem CID 162535079) has the molecular formula C12H7F15N2O2 and a molecular weight of 496.17 g/mol. Its IUPAC name is 1-methylimidazole;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid.

Molecular Properties

Compound Name1-methylimidazole;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
PubChem CID162535079
Molecular FormulaC12H7F15N2O2
Molecular Weight496.17 g/mol
Exact Mass496.03
IUPAC Name1-methylimidazole;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
SMILESCn1ccnc1.O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8HF15O2.C4H6N2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23;1-6-3-2-5-4-6/h(H,24,25);2-4H,1H3
InChIKeyWPALMBJHSLOAAS-UHFFFAOYSA-N
XLogP4.87
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.17
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylimidazole;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid?
The IUPAC name of 1-methylimidazole;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid (CID 162535079) is 1-methylimidazole;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid.
What is the SMILES notation for 1-methylimidazole;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid?
The canonical SMILES for 1-methylimidazole;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid is Cn1ccnc1.O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-methylimidazole;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid?
The InChIKey is WPALMBJHSLOAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HF15O2.C4H6N2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23;1-6-3-2-5-4-6/h(H,24,25);2-4H,1H3.
What are the key properties of 1-methylimidazole;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid?
1-methylimidazole;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid has a molecular weight of 496.17 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylimidazole;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid is sourced from PubChem (CID 162535079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).