1-prop-2-enyl-4-(2,2,2-trifluoro-1-hydroxyethyl)pyrrole-2-carbonitrile

C10H9F3N2O — CID 59437237

IUPAC1-prop-2-enyl-4-(2,2,2-trifluoro-1-hydroxyethyl)pyrrole-2-carbonitrile
SMILESC=CCn1cc(C(O)C(F)(F)F)cc1C#N
InChIInChI=1S/C10H9F3N2O/c1-2-3-15-6-7(4-8(15)5-14)9(16)10(11,12)13/h2,4,6,9,16H,1,3H2
InChIKeyMAHPIFMXCJMBAA-UHFFFAOYSA-N
MW230.19 g/mol
LogP2.14
Rot. Bonds3

About 1-prop-2-enyl-4-(2,2,2-trifluoro-1-hydroxyethyl)pyrrole-2-carbonitrile

1-prop-2-enyl-4-(2,2,2-trifluoro-1-hydroxyethyl)pyrrole-2-carbonitrile (PubChem CID 59437237) has the molecular formula C10H9F3N2O and a molecular weight of 230.19 g/mol. Its IUPAC name is 1-prop-2-enyl-4-(2,2,2-trifluoro-1-hydroxyethyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-prop-2-enyl-4-(2,2,2-trifluoro-1-hydroxyethyl)pyrrole-2-carbonitrile
PubChem CID59437237
Molecular FormulaC10H9F3N2O
Molecular Weight230.19 g/mol
Exact Mass230.07
IUPAC Name1-prop-2-enyl-4-(2,2,2-trifluoro-1-hydroxyethyl)pyrrole-2-carbonitrile
SMILESC=CCn1cc(C(O)C(F)(F)F)cc1C#N
InChIInChI=1S/C10H9F3N2O/c1-2-3-15-6-7(4-8(15)5-14)9(16)10(11,12)13/h2,4,6,9,16H,1,3H2
InChIKeyMAHPIFMXCJMBAA-UHFFFAOYSA-N
XLogP2.14
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-prop-2-enyl-4-(2,2,2-trifluoro-1-hydroxyethyl)pyrrole-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-4-(2,2,2-trifluoro-1-hydroxyethyl)pyrrole-2-carbonitrile?
The IUPAC name of 1-prop-2-enyl-4-(2,2,2-trifluoro-1-hydroxyethyl)pyrrole-2-carbonitrile (CID 59437237) is 1-prop-2-enyl-4-(2,2,2-trifluoro-1-hydroxyethyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-prop-2-enyl-4-(2,2,2-trifluoro-1-hydroxyethyl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-prop-2-enyl-4-(2,2,2-trifluoro-1-hydroxyethyl)pyrrole-2-carbonitrile is C=CCn1cc(C(O)C(F)(F)F)cc1C#N.
What is the InChIKey of 1-prop-2-enyl-4-(2,2,2-trifluoro-1-hydroxyethyl)pyrrole-2-carbonitrile?
The InChIKey is MAHPIFMXCJMBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O/c1-2-3-15-6-7(4-8(15)5-14)9(16)10(11,12)13/h2,4,6,9,16H,1,3H2.
What are the key properties of 1-prop-2-enyl-4-(2,2,2-trifluoro-1-hydroxyethyl)pyrrole-2-carbonitrile?
1-prop-2-enyl-4-(2,2,2-trifluoro-1-hydroxyethyl)pyrrole-2-carbonitrile has a molecular weight of 230.19 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-4-(2,2,2-trifluoro-1-hydroxyethyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 59437237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).