3,3-difluoro-5-methylpyrrole

C5H5F2N — CID 141489180

IUPAC3,3-difluoro-5-methylpyrrole
SMILESCC1=CC(F)(F)C=N1
InChIInChI=1S/C5H5F2N/c1-4-2-5(6,7)3-8-4/h2-3H,1H3
InChIKeyJXICFRUPWACCLV-UHFFFAOYSA-N
MW117.10 g/mol
LogP1.61
Rot. Bonds

About 3,3-difluoro-5-methylpyrrole

3,3-difluoro-5-methylpyrrole (PubChem CID 141489180) has the molecular formula C5H5F2N and a molecular weight of 117.10 g/mol. Its IUPAC name is 3,3-difluoro-5-methylpyrrole.

Molecular Properties

Compound Name3,3-difluoro-5-methylpyrrole
PubChem CID141489180
Molecular FormulaC5H5F2N
Molecular Weight117.10 g/mol
Exact Mass117.04
IUPAC Name3,3-difluoro-5-methylpyrrole
SMILESCC1=CC(F)(F)C=N1
InChIInChI=1S/C5H5F2N/c1-4-2-5(6,7)3-8-4/h2-3H,1H3
InChIKeyJXICFRUPWACCLV-UHFFFAOYSA-N
XLogP1.61
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.10
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-5-methylpyrrole?
The IUPAC name of 3,3-difluoro-5-methylpyrrole (CID 141489180) is 3,3-difluoro-5-methylpyrrole.
What is the SMILES notation for 3,3-difluoro-5-methylpyrrole?
The canonical SMILES for 3,3-difluoro-5-methylpyrrole is CC1=CC(F)(F)C=N1.
What is the InChIKey of 3,3-difluoro-5-methylpyrrole?
The InChIKey is JXICFRUPWACCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F2N/c1-4-2-5(6,7)3-8-4/h2-3H,1H3.
What are the key properties of 3,3-difluoro-5-methylpyrrole?
3,3-difluoro-5-methylpyrrole has a molecular weight of 117.10 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-5-methylpyrrole is sourced from PubChem (CID 141489180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).