3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxamide

C7H9F3N2O — CID 175709131

IUPAC3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxamide
SMILESNC(=O)N1CC=C(CC(F)(F)F)C1
InChIInChI=1S/C7H9F3N2O/c8-7(9,10)3-5-1-2-12(4-5)6(11)13/h1H,2-4H2,(H2,11,13)
InChIKeyQQSMETQQFFTHHL-UHFFFAOYSA-N
MW194.16 g/mol
LogP1.26
Rot. Bonds1

About 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxamide

3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxamide (PubChem CID 175709131) has the molecular formula C7H9F3N2O and a molecular weight of 194.16 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxamide.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxamide
PubChem CID175709131
Molecular FormulaC7H9F3N2O
Molecular Weight194.16 g/mol
Exact Mass194.07
IUPAC Name3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxamide
SMILESNC(=O)N1CC=C(CC(F)(F)F)C1
InChIInChI=1S/C7H9F3N2O/c8-7(9,10)3-5-1-2-12(4-5)6(11)13/h1H,2-4H2,(H2,11,13)
InChIKeyQQSMETQQFFTHHL-UHFFFAOYSA-N
XLogP1.26
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxamide?
The IUPAC name of 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxamide (CID 175709131) is 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxamide.
What is the SMILES notation for 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxamide?
The canonical SMILES for 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxamide is NC(=O)N1CC=C(CC(F)(F)F)C1.
What is the InChIKey of 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxamide?
The InChIKey is QQSMETQQFFTHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2O/c8-7(9,10)3-5-1-2-12(4-5)6(11)13/h1H,2-4H2,(H2,11,13).
What are the key properties of 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxamide?
3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxamide has a molecular weight of 194.16 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxamide is sourced from PubChem (CID 175709131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).