4-bromo-1-methyl-3,5-bis(trifluoromethyl)pyrrole-2-carbonitrile

C8H3BrF6N2 — CID 19767444

IUPAC4-bromo-1-methyl-3,5-bis(trifluoromethyl)pyrrole-2-carbonitrile
SMILESCn1c(C#N)c(C(F)(F)F)c(Br)c1C(F)(F)F
InChIInChI=1S/C8H3BrF6N2/c1-17-3(2-16)4(7(10,11)12)5(9)6(17)8(13,14)15/h1H3
InChIKeyWWIIVHWOHFIFHW-UHFFFAOYSA-N
MW321.02 g/mol
LogP3.70
Rot. Bonds

About 4-bromo-1-methyl-3,5-bis(trifluoromethyl)pyrrole-2-carbonitrile

4-bromo-1-methyl-3,5-bis(trifluoromethyl)pyrrole-2-carbonitrile (PubChem CID 19767444) has the molecular formula C8H3BrF6N2 and a molecular weight of 321.02 g/mol. Its IUPAC name is 4-bromo-1-methyl-3,5-bis(trifluoromethyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-bromo-1-methyl-3,5-bis(trifluoromethyl)pyrrole-2-carbonitrile
PubChem CID19767444
Molecular FormulaC8H3BrF6N2
Molecular Weight321.02 g/mol
Exact Mass319.94
IUPAC Name4-bromo-1-methyl-3,5-bis(trifluoromethyl)pyrrole-2-carbonitrile
SMILESCn1c(C#N)c(C(F)(F)F)c(Br)c1C(F)(F)F
InChIInChI=1S/C8H3BrF6N2/c1-17-3(2-16)4(7(10,11)12)5(9)6(17)8(13,14)15/h1H3
InChIKeyWWIIVHWOHFIFHW-UHFFFAOYSA-N
XLogP3.70
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.02
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-3,5-bis(trifluoromethyl)pyrrole-2-carbonitrile?
The IUPAC name of 4-bromo-1-methyl-3,5-bis(trifluoromethyl)pyrrole-2-carbonitrile (CID 19767444) is 4-bromo-1-methyl-3,5-bis(trifluoromethyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 4-bromo-1-methyl-3,5-bis(trifluoromethyl)pyrrole-2-carbonitrile?
The canonical SMILES for 4-bromo-1-methyl-3,5-bis(trifluoromethyl)pyrrole-2-carbonitrile is Cn1c(C#N)c(C(F)(F)F)c(Br)c1C(F)(F)F.
What is the InChIKey of 4-bromo-1-methyl-3,5-bis(trifluoromethyl)pyrrole-2-carbonitrile?
The InChIKey is WWIIVHWOHFIFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrF6N2/c1-17-3(2-16)4(7(10,11)12)5(9)6(17)8(13,14)15/h1H3.
What are the key properties of 4-bromo-1-methyl-3,5-bis(trifluoromethyl)pyrrole-2-carbonitrile?
4-bromo-1-methyl-3,5-bis(trifluoromethyl)pyrrole-2-carbonitrile has a molecular weight of 321.02 g/mol, XLogP of 3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-3,5-bis(trifluoromethyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 19767444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).