2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde

C14H12F3NO — CID 622376

IUPAC2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3NO/c1-9-6-11(8-19)10(2)18(9)13-5-3-4-12(7-13)14(15,16)17/h3-8H,1-2H3
InChIKeyJHWUPSAKKXZTKT-UHFFFAOYSA-N
MW267.25 g/mol
LogP3.93
Rot. Bonds2

About 2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde

2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde (PubChem CID 622376) has the molecular formula C14H12F3NO and a molecular weight of 267.25 g/mol. Its IUPAC name is 2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde
PubChem CID622376
Molecular FormulaC14H12F3NO
Molecular Weight267.25 g/mol
Exact Mass267.09
IUPAC Name2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3NO/c1-9-6-11(8-19)10(2)18(9)13-5-3-4-12(7-13)14(15,16)17/h3-8H,1-2H3
InChIKeyJHWUPSAKKXZTKT-UHFFFAOYSA-N
XLogP3.93
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde?
The IUPAC name of 2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde (CID 622376) is 2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde.
What is the SMILES notation for 2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde?
The canonical SMILES for 2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde is Cc1cc(C=O)c(C)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde?
The InChIKey is JHWUPSAKKXZTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO/c1-9-6-11(8-19)10(2)18(9)13-5-3-4-12(7-13)14(15,16)17/h3-8H,1-2H3.
What are the key properties of 2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde?
2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde has a molecular weight of 267.25 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde is sourced from PubChem (CID 622376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).