1-(4-bromo-2-methylphenyl)-3-(fluoromethyl)pyrrole-2,5-diol

C12H11BrFNO2 — CID 54564651

IUPAC1-(4-bromo-2-methylphenyl)-3-(fluoromethyl)pyrrole-2,5-diol
SMILESCc1cc(Br)ccc1-n1c(O)cc(CF)c1O
InChIInChI=1S/C12H11BrFNO2/c1-7-4-9(13)2-3-10(7)15-11(16)5-8(6-14)12(15)17/h2-5,16-17H,6H2,1H3
InChIKeyZSYQLQDXAOOTGG-UHFFFAOYSA-N
MW300.13 g/mol
LogP3.43
Rot. Bonds2

About 1-(4-bromo-2-methylphenyl)-3-(fluoromethyl)pyrrole-2,5-diol

1-(4-bromo-2-methylphenyl)-3-(fluoromethyl)pyrrole-2,5-diol (PubChem CID 54564651) has the molecular formula C12H11BrFNO2 and a molecular weight of 300.13 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-3-(fluoromethyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-3-(fluoromethyl)pyrrole-2,5-diol
PubChem CID54564651
Molecular FormulaC12H11BrFNO2
Molecular Weight300.13 g/mol
Exact Mass299.00
IUPAC Name1-(4-bromo-2-methylphenyl)-3-(fluoromethyl)pyrrole-2,5-diol
SMILESCc1cc(Br)ccc1-n1c(O)cc(CF)c1O
InChIInChI=1S/C12H11BrFNO2/c1-7-4-9(13)2-3-10(7)15-11(16)5-8(6-14)12(15)17/h2-5,16-17H,6H2,1H3
InChIKeyZSYQLQDXAOOTGG-UHFFFAOYSA-N
XLogP3.43
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Methylphenyl)pyrrole-2,5-diol
CID 90898575
1-(2-Tert-butylphenyl)pyrrole-2,5-diol
CID 90922955
1-(3-Methylphenyl)pyrrole-2,5-diol
CID 91072733
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
1-(4-Fluoro-2-methylphenyl)-3-(iodomethyl)pyrrole-2,5-diol
CID 53678754
3-(Chloromethyl)-1-(5-fluoro-2-methylphenyl)pyrrole-2,5-diol
CID 53686893
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-(2,3-Difluorophenyl)-3-(fluoromethyl)pyrrole-2,5-diol
CID 53796365

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-3-(fluoromethyl)pyrrole-2,5-diol?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-3-(fluoromethyl)pyrrole-2,5-diol (CID 54564651) is 1-(4-bromo-2-methylphenyl)-3-(fluoromethyl)pyrrole-2,5-diol.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-3-(fluoromethyl)pyrrole-2,5-diol?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-3-(fluoromethyl)pyrrole-2,5-diol is Cc1cc(Br)ccc1-n1c(O)cc(CF)c1O.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-3-(fluoromethyl)pyrrole-2,5-diol?
The InChIKey is ZSYQLQDXAOOTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO2/c1-7-4-9(13)2-3-10(7)15-11(16)5-8(6-14)12(15)17/h2-5,16-17H,6H2,1H3.
What are the key properties of 1-(4-bromo-2-methylphenyl)-3-(fluoromethyl)pyrrole-2,5-diol?
1-(4-bromo-2-methylphenyl)-3-(fluoromethyl)pyrrole-2,5-diol has a molecular weight of 300.13 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-3-(fluoromethyl)pyrrole-2,5-diol is sourced from PubChem (CID 54564651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).