2-amino-4,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carbonitrile

C11H14F3N3O — CID 55031899

IUPAC2-amino-4,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carbonitrile
SMILESCc1c(C#N)c(N)n(CCOCC(F)(F)F)c1C
InChIInChI=1S/C11H14F3N3O/c1-7-8(2)17(10(16)9(7)5-15)3-4-18-6-11(12,13)14/h3-4,6,16H2,1-2H3
InChIKeyJYNXZXLQHWINMS-UHFFFAOYSA-N
MW261.25 g/mol
LogP2.14
Rot. Bonds4

About 2-amino-4,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carbonitrile

2-amino-4,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carbonitrile (PubChem CID 55031899) has the molecular formula C11H14F3N3O and a molecular weight of 261.25 g/mol. Its IUPAC name is 2-amino-4,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carbonitrile
PubChem CID55031899
Molecular FormulaC11H14F3N3O
Molecular Weight261.25 g/mol
Exact Mass261.11
IUPAC Name2-amino-4,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carbonitrile
SMILESCc1c(C#N)c(N)n(CCOCC(F)(F)F)c1C
InChIInChI=1S/C11H14F3N3O/c1-7-8(2)17(10(16)9(7)5-15)3-4-18-6-11(12,13)14/h3-4,6,16H2,1-2H3
InChIKeyJYNXZXLQHWINMS-UHFFFAOYSA-N
XLogP2.14
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carbonitrile?
The IUPAC name of 2-amino-4,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carbonitrile (CID 55031899) is 2-amino-4,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carbonitrile.
What is the SMILES notation for 2-amino-4,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carbonitrile?
The canonical SMILES for 2-amino-4,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carbonitrile is Cc1c(C#N)c(N)n(CCOCC(F)(F)F)c1C.
What is the InChIKey of 2-amino-4,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carbonitrile?
The InChIKey is JYNXZXLQHWINMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O/c1-7-8(2)17(10(16)9(7)5-15)3-4-18-6-11(12,13)14/h3-4,6,16H2,1-2H3.
What are the key properties of 2-amino-4,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carbonitrile?
2-amino-4,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carbonitrile has a molecular weight of 261.25 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carbonitrile is sourced from PubChem (CID 55031899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).