4,4-difluoropyrrole-2-carbonitrile

C5H2F2N2 — CID 171061028

IUPAC4,4-difluoropyrrole-2-carbonitrile
SMILESN#CC1=CC(F)(F)C=N1
InChIInChI=1S/C5H2F2N2/c6-5(7)1-4(2-8)9-3-5/h1,3H
InChIKeyGCDQSTUXWTYWLD-UHFFFAOYSA-N
MW128.08 g/mol
LogP1.11
Rot. Bonds

About 4,4-difluoropyrrole-2-carbonitrile

4,4-difluoropyrrole-2-carbonitrile (PubChem CID 171061028) has the molecular formula C5H2F2N2 and a molecular weight of 128.08 g/mol. Its IUPAC name is 4,4-difluoropyrrole-2-carbonitrile.

Molecular Properties

Compound Name4,4-difluoropyrrole-2-carbonitrile
PubChem CID171061028
Molecular FormulaC5H2F2N2
Molecular Weight128.08 g/mol
Exact Mass128.02
IUPAC Name4,4-difluoropyrrole-2-carbonitrile
SMILESN#CC1=CC(F)(F)C=N1
InChIInChI=1S/C5H2F2N2/c6-5(7)1-4(2-8)9-3-5/h1,3H
InChIKeyGCDQSTUXWTYWLD-UHFFFAOYSA-N
XLogP1.11
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.08
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoropyrrole-2-carbonitrile?
The IUPAC name of 4,4-difluoropyrrole-2-carbonitrile (CID 171061028) is 4,4-difluoropyrrole-2-carbonitrile.
What is the SMILES notation for 4,4-difluoropyrrole-2-carbonitrile?
The canonical SMILES for 4,4-difluoropyrrole-2-carbonitrile is N#CC1=CC(F)(F)C=N1.
What is the InChIKey of 4,4-difluoropyrrole-2-carbonitrile?
The InChIKey is GCDQSTUXWTYWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F2N2/c6-5(7)1-4(2-8)9-3-5/h1,3H.
What are the key properties of 4,4-difluoropyrrole-2-carbonitrile?
4,4-difluoropyrrole-2-carbonitrile has a molecular weight of 128.08 g/mol, XLogP of 1.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoropyrrole-2-carbonitrile is sourced from PubChem (CID 171061028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).