1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbaldehyde

C10H12F3NO2 — CID 66407686

IUPAC1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1CCCOCC(F)(F)F
InChIInChI=1S/C10H12F3NO2/c11-10(12,13)8-16-6-2-5-14-4-1-3-9(14)7-15/h1,3-4,7H,2,5-6,8H2
InChIKeyJIGIVGDBAFONAX-UHFFFAOYSA-N
MW235.20 g/mol
LogP2.27
Rot. Bonds6

About 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbaldehyde

1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbaldehyde (PubChem CID 66407686) has the molecular formula C10H12F3NO2 and a molecular weight of 235.20 g/mol. Its IUPAC name is 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbaldehyde
PubChem CID66407686
Molecular FormulaC10H12F3NO2
Molecular Weight235.20 g/mol
Exact Mass235.08
IUPAC Name1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1CCCOCC(F)(F)F
InChIInChI=1S/C10H12F3NO2/c11-10(12,13)8-16-6-2-5-14-4-1-3-9(14)7-15/h1,3-4,7H,2,5-6,8H2
InChIKeyJIGIVGDBAFONAX-UHFFFAOYSA-N
XLogP2.27
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbaldehyde 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-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbaldehyde?
The IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbaldehyde (CID 66407686) is 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbaldehyde?
The canonical SMILES for 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbaldehyde is O=Cc1cccn1CCCOCC(F)(F)F.
What is the InChIKey of 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbaldehyde?
The InChIKey is JIGIVGDBAFONAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO2/c11-10(12,13)8-16-6-2-5-14-4-1-3-9(14)7-15/h1,3-4,7H,2,5-6,8H2.
What are the key properties of 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbaldehyde?
1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbaldehyde has a molecular weight of 235.20 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbaldehyde is sourced from PubChem (CID 66407686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).