1-[4-(2,6-difluorophenyl)phenyl]-3-methylimidazol-3-ium

C16H13F2N2+ — CID 122391001

IUPAC1-[4-(2,6-difluorophenyl)phenyl]-3-methylimidazol-3-ium
SMILESC[n+]1ccn(-c2ccc(-c3c(F)cccc3F)cc2)c1
InChIInChI=1S/C16H13F2N2/c1-19-9-10-20(11-19)13-7-5-12(6-8-13)16-14(17)3-2-4-15(16)18/h2-11H,1H3/q+1
InChIKeyLLAXLCLAYRLOJL-UHFFFAOYSA-N
MW271.29 g/mol
LogP3.25
Rot. Bonds2

About 1-[4-(2,6-difluorophenyl)phenyl]-3-methylimidazol-3-ium

1-[4-(2,6-difluorophenyl)phenyl]-3-methylimidazol-3-ium (PubChem CID 122391001) has the molecular formula C16H13F2N2+ and a molecular weight of 271.29 g/mol. Its IUPAC name is 1-[4-(2,6-difluorophenyl)phenyl]-3-methylimidazol-3-ium.

Molecular Properties

Compound Name1-[4-(2,6-difluorophenyl)phenyl]-3-methylimidazol-3-ium
PubChem CID122391001
Molecular FormulaC16H13F2N2+
Molecular Weight271.29 g/mol
Exact Mass271.10
IUPAC Name1-[4-(2,6-difluorophenyl)phenyl]-3-methylimidazol-3-ium
SMILESC[n+]1ccn(-c2ccc(-c3c(F)cccc3F)cc2)c1
InChIInChI=1S/C16H13F2N2/c1-19-9-10-20(11-19)13-7-5-12(6-8-13)16-14(17)3-2-4-15(16)18/h2-11H,1H3/q+1
InChIKeyLLAXLCLAYRLOJL-UHFFFAOYSA-N
XLogP3.25
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 53.25
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-[4-(2,6-difluorophenyl)phenyl]-3-methylimidazol-3-ium?
The IUPAC name of 1-[4-(2,6-difluorophenyl)phenyl]-3-methylimidazol-3-ium (CID 122391001) is 1-[4-(2,6-difluorophenyl)phenyl]-3-methylimidazol-3-ium.
What is the SMILES notation for 1-[4-(2,6-difluorophenyl)phenyl]-3-methylimidazol-3-ium?
The canonical SMILES for 1-[4-(2,6-difluorophenyl)phenyl]-3-methylimidazol-3-ium is C[n+]1ccn(-c2ccc(-c3c(F)cccc3F)cc2)c1.
What is the InChIKey of 1-[4-(2,6-difluorophenyl)phenyl]-3-methylimidazol-3-ium?
The InChIKey is LLAXLCLAYRLOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N2/c1-19-9-10-20(11-19)13-7-5-12(6-8-13)16-14(17)3-2-4-15(16)18/h2-11H,1H3/q+1.
What are the key properties of 1-[4-(2,6-difluorophenyl)phenyl]-3-methylimidazol-3-ium?
1-[4-(2,6-difluorophenyl)phenyl]-3-methylimidazol-3-ium has a molecular weight of 271.29 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-difluorophenyl)phenyl]-3-methylimidazol-3-ium is sourced from PubChem (CID 122391001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).