2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-3-carbaldehyde

C14H12F3NO2 — CID 29039823

IUPAC2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H12F3NO2/c1-9-7-11(8-19)10(2)18(9)12-3-5-13(6-4-12)20-14(15,16)17/h3-8H,1-2H3
InChIKeyLPVIXILKRVKZTO-UHFFFAOYSA-N
MW283.25 g/mol
LogP3.81
Rot. Bonds3

About 2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-3-carbaldehyde

2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-3-carbaldehyde (PubChem CID 29039823) has the molecular formula C14H12F3NO2 and a molecular weight of 283.25 g/mol. Its IUPAC name is 2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-3-carbaldehyde
PubChem CID29039823
Molecular FormulaC14H12F3NO2
Molecular Weight283.25 g/mol
Exact Mass283.08
IUPAC Name2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H12F3NO2/c1-9-7-11(8-19)10(2)18(9)12-3-5-13(6-4-12)20-14(15,16)17/h3-8H,1-2H3
InChIKeyLPVIXILKRVKZTO-UHFFFAOYSA-N
XLogP3.81
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)phenoxy]acetic acid
CID 806390
1-[1-(4-Methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidyl)ethan-1-o ne
CID 704877
1-(2-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 1121197
2-chloro-1-(1-(4-ethoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)ethan-1-one
CID 1537017
1-(2H-1,3-Benzodioxol-5-yl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 801538
1-(2-ethoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 974663
1-(2,5-dimethoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 974665
Ethanone, 1-(4-acetyl-1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl)-
CID 183411
1-[4-Acetyl-1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 767208
1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 934175
Ethyl 1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 658482
1-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 889247

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-3-carbaldehyde?
The IUPAC name of 2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-3-carbaldehyde (CID 29039823) is 2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-3-carbaldehyde.
What is the SMILES notation for 2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-3-carbaldehyde?
The canonical SMILES for 2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-3-carbaldehyde is Cc1cc(C=O)c(C)n1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-3-carbaldehyde?
The InChIKey is LPVIXILKRVKZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2/c1-9-7-11(8-19)10(2)18(9)12-3-5-13(6-4-12)20-14(15,16)17/h3-8H,1-2H3.
What are the key properties of 2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-3-carbaldehyde?
2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-3-carbaldehyde has a molecular weight of 283.25 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-3-carbaldehyde is sourced from PubChem (CID 29039823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).