1,3-bis(3,3,3-trifluoropropyl)imidazol-1-ium

C9H11F6N2+ — CID 12964291

IUPAC1,3-bis(3,3,3-trifluoropropyl)imidazol-1-ium
SMILESFC(F)(F)CCn1cc[n+](CCC(F)(F)F)c1
InChIInChI=1S/C9H11F6N2/c10-8(11,12)1-3-16-5-6-17(7-16)4-2-9(13,14)15/h5-7H,1-4H2/q+1
InChIKeyZCIVCXXJGHBCOP-UHFFFAOYSA-N
MW261.19 g/mol
LogP2.68
Rot. Bonds4

About 1,3-bis(3,3,3-trifluoropropyl)imidazol-1-ium

1,3-bis(3,3,3-trifluoropropyl)imidazol-1-ium (PubChem CID 12964291) has the molecular formula C9H11F6N2+ and a molecular weight of 261.19 g/mol. Its IUPAC name is 1,3-bis(3,3,3-trifluoropropyl)imidazol-1-ium.

Molecular Properties

Compound Name1,3-bis(3,3,3-trifluoropropyl)imidazol-1-ium
PubChem CID12964291
Molecular FormulaC9H11F6N2+
Molecular Weight261.19 g/mol
Exact Mass261.08
IUPAC Name1,3-bis(3,3,3-trifluoropropyl)imidazol-1-ium
SMILESFC(F)(F)CCn1cc[n+](CCC(F)(F)F)c1
InChIInChI=1S/C9H11F6N2/c10-8(11,12)1-3-16-5-6-17(7-16)4-2-9(13,14)15/h5-7H,1-4H2/q+1
InChIKeyZCIVCXXJGHBCOP-UHFFFAOYSA-N
XLogP2.68
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3,3,3-trifluoropropyl)imidazol-1-ium?
The IUPAC name of 1,3-bis(3,3,3-trifluoropropyl)imidazol-1-ium (CID 12964291) is 1,3-bis(3,3,3-trifluoropropyl)imidazol-1-ium.
What is the SMILES notation for 1,3-bis(3,3,3-trifluoropropyl)imidazol-1-ium?
The canonical SMILES for 1,3-bis(3,3,3-trifluoropropyl)imidazol-1-ium is FC(F)(F)CCn1cc[n+](CCC(F)(F)F)c1.
What is the InChIKey of 1,3-bis(3,3,3-trifluoropropyl)imidazol-1-ium?
The InChIKey is ZCIVCXXJGHBCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F6N2/c10-8(11,12)1-3-16-5-6-17(7-16)4-2-9(13,14)15/h5-7H,1-4H2/q+1.
What are the key properties of 1,3-bis(3,3,3-trifluoropropyl)imidazol-1-ium?
1,3-bis(3,3,3-trifluoropropyl)imidazol-1-ium has a molecular weight of 261.19 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3,3,3-trifluoropropyl)imidazol-1-ium is sourced from PubChem (CID 12964291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).