4-bromo-2-fluoro-3-methyl-1H-pyrrole

C5H5BrFN — CID 129216118

IUPAC4-bromo-2-fluoro-3-methyl-1H-pyrrole
SMILESCc1c(Br)c[nH]c1F
InChIInChI=1S/C5H5BrFN/c1-3-4(6)2-8-5(3)7/h2,8H,1H3
InChIKeyVLBRTPJYSQKCJR-UHFFFAOYSA-N
MW178.00 g/mol
LogP2.22
Rot. Bonds

About 4-bromo-2-fluoro-3-methyl-1H-pyrrole

4-bromo-2-fluoro-3-methyl-1H-pyrrole (PubChem CID 129216118) has the molecular formula C5H5BrFN and a molecular weight of 178.00 g/mol. Its IUPAC name is 4-bromo-2-fluoro-3-methyl-1H-pyrrole.

Molecular Properties

Compound Name4-bromo-2-fluoro-3-methyl-1H-pyrrole
PubChem CID129216118
Molecular FormulaC5H5BrFN
Molecular Weight178.00 g/mol
Exact Mass176.96
IUPAC Name4-bromo-2-fluoro-3-methyl-1H-pyrrole
SMILESCc1c(Br)c[nH]c1F
InChIInChI=1S/C5H5BrFN/c1-3-4(6)2-8-5(3)7/h2,8H,1H3
InChIKeyVLBRTPJYSQKCJR-UHFFFAOYSA-N
XLogP2.22
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.00
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-3-methyl-1H-pyrrole?
The IUPAC name of 4-bromo-2-fluoro-3-methyl-1H-pyrrole (CID 129216118) is 4-bromo-2-fluoro-3-methyl-1H-pyrrole.
What is the SMILES notation for 4-bromo-2-fluoro-3-methyl-1H-pyrrole?
The canonical SMILES for 4-bromo-2-fluoro-3-methyl-1H-pyrrole is Cc1c(Br)c[nH]c1F.
What is the InChIKey of 4-bromo-2-fluoro-3-methyl-1H-pyrrole?
The InChIKey is VLBRTPJYSQKCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrFN/c1-3-4(6)2-8-5(3)7/h2,8H,1H3.
What are the key properties of 4-bromo-2-fluoro-3-methyl-1H-pyrrole?
4-bromo-2-fluoro-3-methyl-1H-pyrrole has a molecular weight of 178.00 g/mol, XLogP of 2.22, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-3-methyl-1H-pyrrole is sourced from PubChem (CID 129216118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).