2-(3-ethyl-2H-imidazol-1-yl)ethyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate;methane

C15H18F12N2O2 — CID 158319787

IUPAC2-(3-ethyl-2H-imidazol-1-yl)ethyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate;methane
SMILESC.CCN1C=CN(CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C1
InChIInChI=1S/C14H14F12N2O2.CH4/c1-2-27-3-4-28(7-27)5-6-30-9(29)11(19,20)13(23,24)14(25,26)12(21,22)10(17,18)8(15)16;/h3-4,8H,2,5-7H2,1H3;1H4
InChIKeyGORYHXMJLNBWOG-UHFFFAOYSA-N
MW486.30 g/mol
LogP4.67
Rot. Bonds10

About 2-(3-ethyl-2H-imidazol-1-yl)ethyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate;methane

2-(3-ethyl-2H-imidazol-1-yl)ethyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate;methane (PubChem CID 158319787) has the molecular formula C15H18F12N2O2 and a molecular weight of 486.30 g/mol. Its IUPAC name is 2-(3-ethyl-2H-imidazol-1-yl)ethyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate;methane.

Molecular Properties

Compound Name2-(3-ethyl-2H-imidazol-1-yl)ethyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate;methane
PubChem CID158319787
Molecular FormulaC15H18F12N2O2
Molecular Weight486.30 g/mol
Exact Mass486.12
IUPAC Name2-(3-ethyl-2H-imidazol-1-yl)ethyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate;methane
SMILESC.CCN1C=CN(CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C1
InChIInChI=1S/C14H14F12N2O2.CH4/c1-2-27-3-4-28(7-27)5-6-30-9(29)11(19,20)13(23,24)14(25,26)12(21,22)10(17,18)8(15)16;/h3-4,8H,2,5-7H2,1H3;1H4
InChIKeyGORYHXMJLNBWOG-UHFFFAOYSA-N
XLogP4.67
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.30
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(3-ethyl-2H-imidazol-1-yl)ethyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate;methane?
The IUPAC name of 2-(3-ethyl-2H-imidazol-1-yl)ethyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate;methane (CID 158319787) is 2-(3-ethyl-2H-imidazol-1-yl)ethyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate;methane.
What is the SMILES notation for 2-(3-ethyl-2H-imidazol-1-yl)ethyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate;methane?
The canonical SMILES for 2-(3-ethyl-2H-imidazol-1-yl)ethyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate;methane is C.CCN1C=CN(CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C1.
What is the InChIKey of 2-(3-ethyl-2H-imidazol-1-yl)ethyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate;methane?
The InChIKey is GORYHXMJLNBWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F12N2O2.CH4/c1-2-27-3-4-28(7-27)5-6-30-9(29)11(19,20)13(23,24)14(25,26)12(21,22)10(17,18)8(15)16;/h3-4,8H,2,5-7H2,1H3;1H4.
What are the key properties of 2-(3-ethyl-2H-imidazol-1-yl)ethyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate;methane?
2-(3-ethyl-2H-imidazol-1-yl)ethyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate;methane has a molecular weight of 486.30 g/mol, XLogP of 4.67, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-2H-imidazol-1-yl)ethyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate;methane is sourced from PubChem (CID 158319787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).