5-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carbaldehyde

C7H6F3NO — CID 157200436

IUPAC5-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carbaldehyde
SMILESO=CC1=CC(CC(F)(F)F)=NC1
InChIInChI=1S/C7H6F3NO/c8-7(9,10)2-6-1-5(4-12)3-11-6/h1,4H,2-3H2
InChIKeyHPNOZFSYXODVKE-UHFFFAOYSA-N
MW177.12 g/mol
LogP1.52
Rot. Bonds2

About 5-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carbaldehyde

5-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carbaldehyde (PubChem CID 157200436) has the molecular formula C7H6F3NO and a molecular weight of 177.12 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carbaldehyde
PubChem CID157200436
Molecular FormulaC7H6F3NO
Molecular Weight177.12 g/mol
Exact Mass177.04
IUPAC Name5-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carbaldehyde
SMILESO=CC1=CC(CC(F)(F)F)=NC1
InChIInChI=1S/C7H6F3NO/c8-7(9,10)2-6-1-5(4-12)3-11-6/h1,4H,2-3H2
InChIKeyHPNOZFSYXODVKE-UHFFFAOYSA-N
XLogP1.52
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.12
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-5-(trifluoromethyl)-2H-pyrrole-3-carbaldehyde
CID 159423090
(E)-5,5-difluoro-2-methyl-4-methyliminohex-2-enal
CID 155718501
5-methyl-2H-pyrrole-3-carbaldehyde
CID 165034036
5-methyl-2H-pyrrole-4-carbaldehyde
CID 142620823

Frequently Asked Questions

What is the IUPAC name of 5-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carbaldehyde?
The IUPAC name of 5-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carbaldehyde (CID 157200436) is 5-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carbaldehyde.
What is the SMILES notation for 5-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carbaldehyde?
The canonical SMILES for 5-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carbaldehyde is O=CC1=CC(CC(F)(F)F)=NC1.
What is the InChIKey of 5-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carbaldehyde?
The InChIKey is HPNOZFSYXODVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO/c8-7(9,10)2-6-1-5(4-12)3-11-6/h1,4H,2-3H2.
What are the key properties of 5-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carbaldehyde?
5-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carbaldehyde has a molecular weight of 177.12 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carbaldehyde is sourced from PubChem (CID 157200436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).