1-[3-bromo-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde

C14H11BrF3NO — CID 65491032

IUPAC1-[3-bromo-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C14H11BrF3NO/c1-8-3-10(7-20)9(2)19(8)13-5-11(14(16,17)18)4-12(15)6-13/h3-7H,1-2H3
InChIKeyRXSDWJQDPREZPZ-UHFFFAOYSA-N
MW346.15 g/mol
LogP4.69
Rot. Bonds2

About 1-[3-bromo-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde

1-[3-bromo-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde (PubChem CID 65491032) has the molecular formula C14H11BrF3NO and a molecular weight of 346.15 g/mol. Its IUPAC name is 1-[3-bromo-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-[3-bromo-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde
PubChem CID65491032
Molecular FormulaC14H11BrF3NO
Molecular Weight346.15 g/mol
Exact Mass345.00
IUPAC Name1-[3-bromo-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C14H11BrF3NO/c1-8-3-10(7-20)9(2)19(8)13-5-11(14(16,17)18)4-12(15)6-13/h3-7H,1-2H3
InChIKeyRXSDWJQDPREZPZ-UHFFFAOYSA-N
XLogP4.69
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 54.69
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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Related Compounds

2,5-Dimethyl-1-phenylpyrrole-3-carboxaldehyde
CID 66515
1-(2-Fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 818778
1-(4-bromo-2-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 2771872
2,5-Dimethyl-1-(2-methylphenyl)-1H-pyrrole-3-carbaldehyde
CID 877791
1-(3-Fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 880102
1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 951687
2,5-dimethyl-1-(2,3,4-trifluorophenyl)-1H-pyrrole-3-carbaldehyde
CID 16228491
2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrole-3-carbaldehyde
CID 818156
1-(2,4-difluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 16228177
2,5-Dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbaldehyde
CID 622376
1-(4-Bromo-3-methylphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 626026
3-Bromo-4-(2,5-dimethylpyrrol-1-yl)benzaldehyde
CID 131279447

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde?
The IUPAC name of 1-[3-bromo-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde (CID 65491032) is 1-[3-bromo-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-[3-bromo-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-[3-bromo-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde is Cc1cc(C=O)c(C)n1-c1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-bromo-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde?
The InChIKey is RXSDWJQDPREZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NO/c1-8-3-10(7-20)9(2)19(8)13-5-11(14(16,17)18)4-12(15)6-13/h3-7H,1-2H3.
What are the key properties of 1-[3-bromo-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde?
1-[3-bromo-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde has a molecular weight of 346.15 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde is sourced from PubChem (CID 65491032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).