2-amino-1-(2,2-difluoroethyl)-4,5-dimethylpyrrole-3-carbonitrile

C9H11F2N3 — CID 115408294

IUPAC2-amino-1-(2,2-difluoroethyl)-4,5-dimethylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(N)n(CC(F)F)c1C
InChIInChI=1S/C9H11F2N3/c1-5-6(2)14(4-8(10)11)9(13)7(5)3-12/h8H,4,13H2,1-2H3
InChIKeyRRRWOIXLDRLZIV-UHFFFAOYSA-N
MW199.20 g/mol
LogP1.82
Rot. Bonds2

About 2-amino-1-(2,2-difluoroethyl)-4,5-dimethylpyrrole-3-carbonitrile

2-amino-1-(2,2-difluoroethyl)-4,5-dimethylpyrrole-3-carbonitrile (PubChem CID 115408294) has the molecular formula C9H11F2N3 and a molecular weight of 199.20 g/mol. Its IUPAC name is 2-amino-1-(2,2-difluoroethyl)-4,5-dimethylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(2,2-difluoroethyl)-4,5-dimethylpyrrole-3-carbonitrile
PubChem CID115408294
Molecular FormulaC9H11F2N3
Molecular Weight199.20 g/mol
Exact Mass199.09
IUPAC Name2-amino-1-(2,2-difluoroethyl)-4,5-dimethylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(N)n(CC(F)F)c1C
InChIInChI=1S/C9H11F2N3/c1-5-6(2)14(4-8(10)11)9(13)7(5)3-12/h8H,4,13H2,1-2H3
InChIKeyRRRWOIXLDRLZIV-UHFFFAOYSA-N
XLogP1.82
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.20
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2,2-difluoroethyl)-4,5-dimethylpyrrole-3-carbonitrile?
The IUPAC name of 2-amino-1-(2,2-difluoroethyl)-4,5-dimethylpyrrole-3-carbonitrile (CID 115408294) is 2-amino-1-(2,2-difluoroethyl)-4,5-dimethylpyrrole-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(2,2-difluoroethyl)-4,5-dimethylpyrrole-3-carbonitrile?
The canonical SMILES for 2-amino-1-(2,2-difluoroethyl)-4,5-dimethylpyrrole-3-carbonitrile is Cc1c(C#N)c(N)n(CC(F)F)c1C.
What is the InChIKey of 2-amino-1-(2,2-difluoroethyl)-4,5-dimethylpyrrole-3-carbonitrile?
The InChIKey is RRRWOIXLDRLZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3/c1-5-6(2)14(4-8(10)11)9(13)7(5)3-12/h8H,4,13H2,1-2H3.
What are the key properties of 2-amino-1-(2,2-difluoroethyl)-4,5-dimethylpyrrole-3-carbonitrile?
2-amino-1-(2,2-difluoroethyl)-4,5-dimethylpyrrole-3-carbonitrile has a molecular weight of 199.20 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2,2-difluoroethyl)-4,5-dimethylpyrrole-3-carbonitrile is sourced from PubChem (CID 115408294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).