2,4,5-trimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde

C15H14F3NO — CID 30030248

IUPAC2,4,5-trimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde
SMILESCc1c(C=O)c(C)n(-c2ccccc2C(F)(F)F)c1C
InChIInChI=1S/C15H14F3NO/c1-9-10(2)19(11(3)12(9)8-20)14-7-5-4-6-13(14)15(16,17)18/h4-8H,1-3H3
InChIKeyNQPQLWAPWZNZNO-UHFFFAOYSA-N
MW281.28 g/mol
LogP4.23
Rot. Bonds2

About 2,4,5-trimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde

2,4,5-trimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde (PubChem CID 30030248) has the molecular formula C15H14F3NO and a molecular weight of 281.28 g/mol. Its IUPAC name is 2,4,5-trimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name2,4,5-trimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde
PubChem CID30030248
Molecular FormulaC15H14F3NO
Molecular Weight281.28 g/mol
Exact Mass281.10
IUPAC Name2,4,5-trimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde
SMILESCc1c(C=O)c(C)n(-c2ccccc2C(F)(F)F)c1C
InChIInChI=1S/C15H14F3NO/c1-9-10(2)19(11(3)12(9)8-20)14-7-5-4-6-13(14)15(16,17)18/h4-8H,1-3H3
InChIKeyNQPQLWAPWZNZNO-UHFFFAOYSA-N
XLogP4.23
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde?
The IUPAC name of 2,4,5-trimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde (CID 30030248) is 2,4,5-trimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde.
What is the SMILES notation for 2,4,5-trimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde?
The canonical SMILES for 2,4,5-trimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde is Cc1c(C=O)c(C)n(-c2ccccc2C(F)(F)F)c1C.
What is the InChIKey of 2,4,5-trimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde?
The InChIKey is NQPQLWAPWZNZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO/c1-9-10(2)19(11(3)12(9)8-20)14-7-5-4-6-13(14)15(16,17)18/h4-8H,1-3H3.
What are the key properties of 2,4,5-trimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde?
2,4,5-trimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde has a molecular weight of 281.28 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde is sourced from PubChem (CID 30030248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).