1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde

C13H12FNO — CID 818778

IUPAC1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1ccccc1F
InChIInChI=1S/C13H12FNO/c1-9-7-11(8-16)10(2)15(9)13-6-4-3-5-12(13)14/h3-8H,1-2H3
InChIKeyAWMIXYYZKHFFFW-UHFFFAOYSA-N
MW217.24 g/mol
LogP3.05
Rot. Bonds2

About 1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde

1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde (PubChem CID 818778) has the molecular formula C13H12FNO and a molecular weight of 217.24 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
PubChem CID818778
Molecular FormulaC13H12FNO
Molecular Weight217.24 g/mol
Exact Mass217.09
IUPAC Name1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1ccccc1F
InChIInChI=1S/C13H12FNO/c1-9-7-11(8-16)10(2)15(9)13-6-4-3-5-12(13)14/h3-8H,1-2H3
InChIKeyAWMIXYYZKHFFFW-UHFFFAOYSA-N
XLogP3.05
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 53.05
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

1-(1-(4-Fluorophenyl)-2,5-dimethylpyrrol-3-yl)-2-pyrrolidin-1-ylethanone
CID 675434
Laccase
CID 3153309
2,5-Dimethyl-1-propyl-1H-pyrrole-3-carbaldehyde
CID 2400455
2,5-Dimethyl-1-phenylpyrrole-3-carboxaldehyde
CID 66515
1-Cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 693331
1-Cyclohexyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 880072
2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 227177
1,2-Dimethyl-1H-indole-3-carboxaldehyde
CID 599084
1-[1-(4-Fluorophenyl)-2,5-dimethyl-3-pyrrolyl]-2-(4-methyl-1-piperidinyl)ethanone
CID 675433
1-Isopropyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 2466723
2-(2,5-Dimethylpyrrol-1-yl)benzamide
CID 118443935
1-(3-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 16228190

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The IUPAC name of 1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde (CID 818778) is 1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde is Cc1cc(C=O)c(C)n1-c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The InChIKey is AWMIXYYZKHFFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO/c1-9-7-11(8-16)10(2)15(9)13-6-4-3-5-12(13)14/h3-8H,1-2H3.
What are the key properties of 1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde has a molecular weight of 217.24 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde is sourced from PubChem (CID 818778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).