3,4-dibromo-5-(fluoromethyl)-1-methylpyrrole-2-carbonitrile

C7H5Br2FN2 — CID 67724001

IUPAC3,4-dibromo-5-(fluoromethyl)-1-methylpyrrole-2-carbonitrile
SMILESCn1c(C#N)c(Br)c(Br)c1CF
InChIInChI=1S/C7H5Br2FN2/c1-12-4(2-10)6(8)7(9)5(12)3-11/h2H2,1H3
InChIKeyYSIMBSSXFGCJFR-UHFFFAOYSA-N
MW295.94 g/mol
LogP2.89
Rot. Bonds1

About 3,4-dibromo-5-(fluoromethyl)-1-methylpyrrole-2-carbonitrile

3,4-dibromo-5-(fluoromethyl)-1-methylpyrrole-2-carbonitrile (PubChem CID 67724001) has the molecular formula C7H5Br2FN2 and a molecular weight of 295.94 g/mol. Its IUPAC name is 3,4-dibromo-5-(fluoromethyl)-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name3,4-dibromo-5-(fluoromethyl)-1-methylpyrrole-2-carbonitrile
PubChem CID67724001
Molecular FormulaC7H5Br2FN2
Molecular Weight295.94 g/mol
Exact Mass293.88
IUPAC Name3,4-dibromo-5-(fluoromethyl)-1-methylpyrrole-2-carbonitrile
SMILESCn1c(C#N)c(Br)c(Br)c1CF
InChIInChI=1S/C7H5Br2FN2/c1-12-4(2-10)6(8)7(9)5(12)3-11/h2H2,1H3
InChIKeyYSIMBSSXFGCJFR-UHFFFAOYSA-N
XLogP2.89
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.94
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-5-(fluoromethyl)-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 3,4-dibromo-5-(fluoromethyl)-1-methylpyrrole-2-carbonitrile (CID 67724001) is 3,4-dibromo-5-(fluoromethyl)-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 3,4-dibromo-5-(fluoromethyl)-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 3,4-dibromo-5-(fluoromethyl)-1-methylpyrrole-2-carbonitrile is Cn1c(C#N)c(Br)c(Br)c1CF.
What is the InChIKey of 3,4-dibromo-5-(fluoromethyl)-1-methylpyrrole-2-carbonitrile?
The InChIKey is YSIMBSSXFGCJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Br2FN2/c1-12-4(2-10)6(8)7(9)5(12)3-11/h2H2,1H3.
What are the key properties of 3,4-dibromo-5-(fluoromethyl)-1-methylpyrrole-2-carbonitrile?
3,4-dibromo-5-(fluoromethyl)-1-methylpyrrole-2-carbonitrile has a molecular weight of 295.94 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-5-(fluoromethyl)-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 67724001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).