5-fluoro-3,3-dimethylpyrrole

C6H8FN — CID 89115699

IUPAC5-fluoro-3,3-dimethylpyrrole
SMILESCC1(C)C=NC(F)=C1
InChIInChI=1S/C6H8FN/c1-6(2)3-5(7)8-4-6/h3-4H,1-2H3
InChIKeyNKLFAVBYXKFCSV-UHFFFAOYSA-N
MW113.13 g/mol
LogP1.91
Rot. Bonds

About 5-fluoro-3,3-dimethylpyrrole

5-fluoro-3,3-dimethylpyrrole (PubChem CID 89115699) has the molecular formula C6H8FN and a molecular weight of 113.13 g/mol. Its IUPAC name is 5-fluoro-3,3-dimethylpyrrole.

Molecular Properties

Compound Name5-fluoro-3,3-dimethylpyrrole
PubChem CID89115699
Molecular FormulaC6H8FN
Molecular Weight113.13 g/mol
Exact Mass113.06
IUPAC Name5-fluoro-3,3-dimethylpyrrole
SMILESCC1(C)C=NC(F)=C1
InChIInChI=1S/C6H8FN/c1-6(2)3-5(7)8-4-6/h3-4H,1-2H3
InChIKeyNKLFAVBYXKFCSV-UHFFFAOYSA-N
XLogP1.91
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.13
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3,3-dimethylpyrrole?
The IUPAC name of 5-fluoro-3,3-dimethylpyrrole (CID 89115699) is 5-fluoro-3,3-dimethylpyrrole.
What is the SMILES notation for 5-fluoro-3,3-dimethylpyrrole?
The canonical SMILES for 5-fluoro-3,3-dimethylpyrrole is CC1(C)C=NC(F)=C1.
What is the InChIKey of 5-fluoro-3,3-dimethylpyrrole?
The InChIKey is NKLFAVBYXKFCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FN/c1-6(2)3-5(7)8-4-6/h3-4H,1-2H3.
What are the key properties of 5-fluoro-3,3-dimethylpyrrole?
5-fluoro-3,3-dimethylpyrrole has a molecular weight of 113.13 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3,3-dimethylpyrrole is sourced from PubChem (CID 89115699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).