4-methyl-5-(trifluoromethyl)-2H-pyrrole-3-carbaldehyde

C7H6F3NO — CID 159423090

IUPAC4-methyl-5-(trifluoromethyl)-2H-pyrrole-3-carbaldehyde
SMILESCC1=C(C=O)CN=C1C(F)(F)F
InChIInChI=1S/C7H6F3NO/c1-4-5(3-12)2-11-6(4)7(8,9)10/h3H,2H2,1H3
InChIKeyPABMMUVYRZWIJQ-UHFFFAOYSA-N
MW177.12 g/mol
LogP1.52
Rot. Bonds1

About 4-methyl-5-(trifluoromethyl)-2H-pyrrole-3-carbaldehyde

4-methyl-5-(trifluoromethyl)-2H-pyrrole-3-carbaldehyde (PubChem CID 159423090) has the molecular formula C7H6F3NO and a molecular weight of 177.12 g/mol. Its IUPAC name is 4-methyl-5-(trifluoromethyl)-2H-pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name4-methyl-5-(trifluoromethyl)-2H-pyrrole-3-carbaldehyde
PubChem CID159423090
Molecular FormulaC7H6F3NO
Molecular Weight177.12 g/mol
Exact Mass177.04
IUPAC Name4-methyl-5-(trifluoromethyl)-2H-pyrrole-3-carbaldehyde
SMILESCC1=C(C=O)CN=C1C(F)(F)F
InChIInChI=1S/C7H6F3NO/c1-4-5(3-12)2-11-6(4)7(8,9)10/h3H,2H2,1H3
InChIKeyPABMMUVYRZWIJQ-UHFFFAOYSA-N
XLogP1.52
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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

5-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carbaldehyde
CID 157200436

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(trifluoromethyl)-2H-pyrrole-3-carbaldehyde?
The IUPAC name of 4-methyl-5-(trifluoromethyl)-2H-pyrrole-3-carbaldehyde (CID 159423090) is 4-methyl-5-(trifluoromethyl)-2H-pyrrole-3-carbaldehyde.
What is the SMILES notation for 4-methyl-5-(trifluoromethyl)-2H-pyrrole-3-carbaldehyde?
The canonical SMILES for 4-methyl-5-(trifluoromethyl)-2H-pyrrole-3-carbaldehyde is CC1=C(C=O)CN=C1C(F)(F)F.
What is the InChIKey of 4-methyl-5-(trifluoromethyl)-2H-pyrrole-3-carbaldehyde?
The InChIKey is PABMMUVYRZWIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO/c1-4-5(3-12)2-11-6(4)7(8,9)10/h3H,2H2,1H3.
What are the key properties of 4-methyl-5-(trifluoromethyl)-2H-pyrrole-3-carbaldehyde?
4-methyl-5-(trifluoromethyl)-2H-pyrrole-3-carbaldehyde has a molecular weight of 177.12 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(trifluoromethyl)-2H-pyrrole-3-carbaldehyde is sourced from PubChem (CID 159423090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).