4-(2,5-dimethylpyrrol-1-yl)-2,3-difluorophenol

C12H11F2NO — CID 166538138

IUPAC4-(2,5-dimethylpyrrol-1-yl)-2,3-difluorophenol
SMILESCc1ccc(C)n1-c1ccc(O)c(F)c1F
InChIInChI=1S/C12H11F2NO/c1-7-3-4-8(2)15(7)9-5-6-10(16)12(14)11(9)13/h3-6,16H,1-2H3
InChIKeyINDOXMNARKZQPC-UHFFFAOYSA-N
MW223.22 g/mol
LogP3.08
Rot. Bonds1

About 4-(2,5-dimethylpyrrol-1-yl)-2,3-difluorophenol

4-(2,5-dimethylpyrrol-1-yl)-2,3-difluorophenol (PubChem CID 166538138) has the molecular formula C12H11F2NO and a molecular weight of 223.22 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrrol-1-yl)-2,3-difluorophenol.

Molecular Properties

Compound Name4-(2,5-dimethylpyrrol-1-yl)-2,3-difluorophenol
PubChem CID166538138
Molecular FormulaC12H11F2NO
Molecular Weight223.22 g/mol
Exact Mass223.08
IUPAC Name4-(2,5-dimethylpyrrol-1-yl)-2,3-difluorophenol
SMILESCc1ccc(C)n1-c1ccc(O)c(F)c1F
InChIInChI=1S/C12H11F2NO/c1-7-3-4-8(2)15(7)9-5-6-10(16)12(14)11(9)13/h3-6,16H,1-2H3
InChIKeyINDOXMNARKZQPC-UHFFFAOYSA-N
XLogP3.08
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-2,3-difluorophenol?
The IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-2,3-difluorophenol (CID 166538138) is 4-(2,5-dimethylpyrrol-1-yl)-2,3-difluorophenol.
What is the SMILES notation for 4-(2,5-dimethylpyrrol-1-yl)-2,3-difluorophenol?
The canonical SMILES for 4-(2,5-dimethylpyrrol-1-yl)-2,3-difluorophenol is Cc1ccc(C)n1-c1ccc(O)c(F)c1F.
What is the InChIKey of 4-(2,5-dimethylpyrrol-1-yl)-2,3-difluorophenol?
The InChIKey is INDOXMNARKZQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO/c1-7-3-4-8(2)15(7)9-5-6-10(16)12(14)11(9)13/h3-6,16H,1-2H3.
What are the key properties of 4-(2,5-dimethylpyrrol-1-yl)-2,3-difluorophenol?
4-(2,5-dimethylpyrrol-1-yl)-2,3-difluorophenol has a molecular weight of 223.22 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylpyrrol-1-yl)-2,3-difluorophenol is sourced from PubChem (CID 166538138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).