1,5-dimethyl-N-(2,2,2-trifluoroethyl)-2H-pyrrole-5-carboxamide

C9H13F3N2O — CID 162550032

IUPAC1,5-dimethyl-N-(2,2,2-trifluoroethyl)-2H-pyrrole-5-carboxamide
SMILESCN1CC=CC1(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H13F3N2O/c1-8(4-3-5-14(8)2)7(15)13-6-9(10,11)12/h3-4H,5-6H2,1-2H3,(H,13,15)
InChIKeyZXICXEZWMTVIOE-UHFFFAOYSA-N
MW222.21 g/mol
LogP0.93
Rot. Bonds2

About 1,5-dimethyl-N-(2,2,2-trifluoroethyl)-2H-pyrrole-5-carboxamide

1,5-dimethyl-N-(2,2,2-trifluoroethyl)-2H-pyrrole-5-carboxamide (PubChem CID 162550032) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 1,5-dimethyl-N-(2,2,2-trifluoroethyl)-2H-pyrrole-5-carboxamide.

Molecular Properties

Compound Name1,5-dimethyl-N-(2,2,2-trifluoroethyl)-2H-pyrrole-5-carboxamide
PubChem CID162550032
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name1,5-dimethyl-N-(2,2,2-trifluoroethyl)-2H-pyrrole-5-carboxamide
SMILESCN1CC=CC1(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H13F3N2O/c1-8(4-3-5-14(8)2)7(15)13-6-9(10,11)12/h3-4H,5-6H2,1-2H3,(H,13,15)
InChIKeyZXICXEZWMTVIOE-UHFFFAOYSA-N
XLogP0.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-N-(2,2,2-trifluoroethyl)-2H-pyrrole-5-carboxamide?
The IUPAC name of 1,5-dimethyl-N-(2,2,2-trifluoroethyl)-2H-pyrrole-5-carboxamide (CID 162550032) is 1,5-dimethyl-N-(2,2,2-trifluoroethyl)-2H-pyrrole-5-carboxamide.
What is the SMILES notation for 1,5-dimethyl-N-(2,2,2-trifluoroethyl)-2H-pyrrole-5-carboxamide?
The canonical SMILES for 1,5-dimethyl-N-(2,2,2-trifluoroethyl)-2H-pyrrole-5-carboxamide is CN1CC=CC1(C)C(=O)NCC(F)(F)F.
What is the InChIKey of 1,5-dimethyl-N-(2,2,2-trifluoroethyl)-2H-pyrrole-5-carboxamide?
The InChIKey is ZXICXEZWMTVIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-8(4-3-5-14(8)2)7(15)13-6-9(10,11)12/h3-4H,5-6H2,1-2H3,(H,13,15).
What are the key properties of 1,5-dimethyl-N-(2,2,2-trifluoroethyl)-2H-pyrrole-5-carboxamide?
1,5-dimethyl-N-(2,2,2-trifluoroethyl)-2H-pyrrole-5-carboxamide has a molecular weight of 222.21 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-N-(2,2,2-trifluoroethyl)-2H-pyrrole-5-carboxamide is sourced from PubChem (CID 162550032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).