1,3-dimethyl-4-(trifluoromethyl)-2H-pyrrol-1-ium

C7H9F3N+ — CID 59580180

IUPAC1,3-dimethyl-4-(trifluoromethyl)-2H-pyrrol-1-ium
SMILESCC1=C(C(F)(F)F)C=[N+](C)C1
InChIInChI=1S/C7H9F3N/c1-5-3-11(2)4-6(5)7(8,9)10/h4H,3H2,1-2H3/q+1
InChIKeyPGILCKPCQOLZES-UHFFFAOYSA-N
MW164.15 g/mol
LogP1.59
Rot. Bonds

About 1,3-dimethyl-4-(trifluoromethyl)-2H-pyrrol-1-ium

1,3-dimethyl-4-(trifluoromethyl)-2H-pyrrol-1-ium (PubChem CID 59580180) has the molecular formula C7H9F3N+ and a molecular weight of 164.15 g/mol. Its IUPAC name is 1,3-dimethyl-4-(trifluoromethyl)-2H-pyrrol-1-ium.

Molecular Properties

Compound Name1,3-dimethyl-4-(trifluoromethyl)-2H-pyrrol-1-ium
PubChem CID59580180
Molecular FormulaC7H9F3N+
Molecular Weight164.15 g/mol
Exact Mass164.07
IUPAC Name1,3-dimethyl-4-(trifluoromethyl)-2H-pyrrol-1-ium
SMILESCC1=C(C(F)(F)F)C=[N+](C)C1
InChIInChI=1S/C7H9F3N/c1-5-3-11(2)4-6(5)7(8,9)10/h4H,3H2,1-2H3/q+1
InChIKeyPGILCKPCQOLZES-UHFFFAOYSA-N
XLogP1.59
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.15
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-dimethyl-4-(trifluoromethyl)-2H-pyrrol-1-ium?
The IUPAC name of 1,3-dimethyl-4-(trifluoromethyl)-2H-pyrrol-1-ium (CID 59580180) is 1,3-dimethyl-4-(trifluoromethyl)-2H-pyrrol-1-ium.
What is the SMILES notation for 1,3-dimethyl-4-(trifluoromethyl)-2H-pyrrol-1-ium?
The canonical SMILES for 1,3-dimethyl-4-(trifluoromethyl)-2H-pyrrol-1-ium is CC1=C(C(F)(F)F)C=[N+](C)C1.
What is the InChIKey of 1,3-dimethyl-4-(trifluoromethyl)-2H-pyrrol-1-ium?
The InChIKey is PGILCKPCQOLZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N/c1-5-3-11(2)4-6(5)7(8,9)10/h4H,3H2,1-2H3/q+1.
What are the key properties of 1,3-dimethyl-4-(trifluoromethyl)-2H-pyrrol-1-ium?
1,3-dimethyl-4-(trifluoromethyl)-2H-pyrrol-1-ium has a molecular weight of 164.15 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-(trifluoromethyl)-2H-pyrrol-1-ium is sourced from PubChem (CID 59580180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).