1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-2,5-diol

C11H9BrFNO2 — CID 91271720

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-2,5-diol
SMILESOc1ccc(O)n1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C11H9BrFNO2/c12-8-5-7(1-2-9(8)13)6-14-10(15)3-4-11(14)16/h1-5,15-16H,6H2
InChIKeyUPVJDGVFCGQZMM-UHFFFAOYSA-N
MW286.10 g/mol
LogP2.85
Rot. Bonds2

About 1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-2,5-diol

1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-2,5-diol (PubChem CID 91271720) has the molecular formula C11H9BrFNO2 and a molecular weight of 286.10 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-2,5-diol
PubChem CID91271720
Molecular FormulaC11H9BrFNO2
Molecular Weight286.10 g/mol
Exact Mass284.98
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-2,5-diol
SMILESOc1ccc(O)n1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C11H9BrFNO2/c12-8-5-7(1-2-9(8)13)6-14-10(15)3-4-11(14)16/h1-5,15-16H,6H2
InChIKeyUPVJDGVFCGQZMM-UHFFFAOYSA-N
XLogP2.85
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.10
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-3-phenylpyrrole-2,5-diol
CID 53881854
3-(Bromomethyl)-1-(2-fluorophenyl)pyrrole-2,5-diol
CID 53639945
1-(4-Bromo-3-methylphenyl)-3-(fluoromethyl)pyrrole-2,5-diol
CID 53657619
3-(Fluoromethyl)-1-(4-methylphenyl)pyrrole-2,5-diol
CID 53672260
3-(Bromomethyl)-1-(2,5-difluorophenyl)pyrrole-2,5-diol
CID 53714754
3-(Bromomethyl)-1-(2-fluoro-5-methylphenyl)pyrrole-2,5-diol
CID 53767631
3-(Fluoromethyl)-1-(5-fluoro-2-methylphenyl)pyrrole-2,5-diol
CID 53787699
1-(4-Bromophenyl)-3-(fluoromethyl)pyrrole-2,5-diol
CID 53958857
3-(Bromomethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-2,5-diol
CID 53962171
1-[[(3R,4S)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl]pyrrole-2,5-diol
CID 53966538
3-(Bromomethyl)-1-(4-fluorophenyl)pyrrole-2,5-diol
CID 53998849
3-(Fluoromethyl)-1-(2-fluoro-5-methylphenyl)pyrrole-2,5-diol
CID 54025942

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-2,5-diol?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-2,5-diol (CID 91271720) is 1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-2,5-diol?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-2,5-diol is Oc1ccc(O)n1Cc1ccc(F)c(Br)c1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-2,5-diol?
The InChIKey is UPVJDGVFCGQZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFNO2/c12-8-5-7(1-2-9(8)13)6-14-10(15)3-4-11(14)16/h1-5,15-16H,6H2.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-2,5-diol?
1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-2,5-diol has a molecular weight of 286.10 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-2,5-diol is sourced from PubChem (CID 91271720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).