4-fluoro-3,3-dimethylpyrrole

C6H8FN — CID 176551020

IUPAC4-fluoro-3,3-dimethylpyrrole
SMILESCC1(C)C=NC=C1F
InChIInChI=1S/C6H8FN/c1-6(2)4-8-3-5(6)7/h3-4H,1-2H3
InChIKeyIWCOSYACQUCVAL-UHFFFAOYSA-N
MW113.13 g/mol
LogP1.91
Rot. Bonds

About 4-fluoro-3,3-dimethylpyrrole

4-fluoro-3,3-dimethylpyrrole (PubChem CID 176551020) has the molecular formula C6H8FN and a molecular weight of 113.13 g/mol. Its IUPAC name is 4-fluoro-3,3-dimethylpyrrole.

Molecular Properties

Compound Name4-fluoro-3,3-dimethylpyrrole
PubChem CID176551020
Molecular FormulaC6H8FN
Molecular Weight113.13 g/mol
Exact Mass113.06
IUPAC Name4-fluoro-3,3-dimethylpyrrole
SMILESCC1(C)C=NC=C1F
InChIInChI=1S/C6H8FN/c1-6(2)4-8-3-5(6)7/h3-4H,1-2H3
InChIKeyIWCOSYACQUCVAL-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

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Related Compounds

5-Fluoro-3,3-dimethylpyrrole
CID 89115699
3-Fluoro-3-methylpyrrole
CID 154640931
2-Fluoro-3,3-dimethylpyrrole
CID 174913653
3,3-Dimethylpyrrole
CID 18759231

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3,3-dimethylpyrrole?
The IUPAC name of 4-fluoro-3,3-dimethylpyrrole (CID 176551020) is 4-fluoro-3,3-dimethylpyrrole.
What is the SMILES notation for 4-fluoro-3,3-dimethylpyrrole?
The canonical SMILES for 4-fluoro-3,3-dimethylpyrrole is CC1(C)C=NC=C1F.
What is the InChIKey of 4-fluoro-3,3-dimethylpyrrole?
The InChIKey is IWCOSYACQUCVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FN/c1-6(2)4-8-3-5(6)7/h3-4H,1-2H3.
What are the key properties of 4-fluoro-3,3-dimethylpyrrole?
4-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 4-fluoro-3,3-dimethylpyrrole is sourced from PubChem (CID 176551020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).