2-amino-4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carbonitrile

C9H10F3N3 — CID 43159125

IUPAC2-amino-4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carbonitrile
SMILESCc1c(C#N)c(N)n(CC(F)(F)F)c1C
InChIInChI=1S/C9H10F3N3/c1-5-6(2)15(4-9(10,11)12)8(14)7(5)3-13/h4,14H2,1-2H3
InChIKeyZNQPCTSXNRNUCT-UHFFFAOYSA-N
MW217.19 g/mol
LogP2.12
Rot. Bonds1

About 2-amino-4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carbonitrile

2-amino-4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carbonitrile (PubChem CID 43159125) has the molecular formula C9H10F3N3 and a molecular weight of 217.19 g/mol. Its IUPAC name is 2-amino-4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carbonitrile
PubChem CID43159125
Molecular FormulaC9H10F3N3
Molecular Weight217.19 g/mol
Exact Mass217.08
IUPAC Name2-amino-4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carbonitrile
SMILESCc1c(C#N)c(N)n(CC(F)(F)F)c1C
InChIInChI=1S/C9H10F3N3/c1-5-6(2)15(4-9(10,11)12)8(14)7(5)3-13/h4,14H2,1-2H3
InChIKeyZNQPCTSXNRNUCT-UHFFFAOYSA-N
XLogP2.12
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.19
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carbonitrile?
The IUPAC name of 2-amino-4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carbonitrile (CID 43159125) is 2-amino-4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 2-amino-4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carbonitrile?
The canonical SMILES for 2-amino-4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carbonitrile is Cc1c(C#N)c(N)n(CC(F)(F)F)c1C.
What is the InChIKey of 2-amino-4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carbonitrile?
The InChIKey is ZNQPCTSXNRNUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3/c1-5-6(2)15(4-9(10,11)12)8(14)7(5)3-13/h4,14H2,1-2H3.
What are the key properties of 2-amino-4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carbonitrile?
2-amino-4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carbonitrile has a molecular weight of 217.19 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 43159125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).