1-bromo-5-(trifluoromethyl)pyrrole-3-carbonitrile

C6H2BrF3N2 — CID 175314412

IUPAC1-bromo-5-(trifluoromethyl)pyrrole-3-carbonitrile
SMILESN#Cc1cc(C(F)(F)F)n(Br)c1
InChIInChI=1S/C6H2BrF3N2/c7-12-3-4(2-11)1-5(12)6(8,9)10/h1,3H
InChIKeyFWGFNAHBBFZKPQ-UHFFFAOYSA-N
MW238.99 g/mol
LogP2.54
Rot. Bonds

About 1-bromo-5-(trifluoromethyl)pyrrole-3-carbonitrile

1-bromo-5-(trifluoromethyl)pyrrole-3-carbonitrile (PubChem CID 175314412) has the molecular formula C6H2BrF3N2 and a molecular weight of 238.99 g/mol. Its IUPAC name is 1-bromo-5-(trifluoromethyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-bromo-5-(trifluoromethyl)pyrrole-3-carbonitrile
PubChem CID175314412
Molecular FormulaC6H2BrF3N2
Molecular Weight238.99 g/mol
Exact Mass237.94
IUPAC Name1-bromo-5-(trifluoromethyl)pyrrole-3-carbonitrile
SMILESN#Cc1cc(C(F)(F)F)n(Br)c1
InChIInChI=1S/C6H2BrF3N2/c7-12-3-4(2-11)1-5(12)6(8,9)10/h1,3H
InChIKeyFWGFNAHBBFZKPQ-UHFFFAOYSA-N
XLogP2.54
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.99
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-(trifluoromethyl)pyrrole-3-carbonitrile?
The IUPAC name of 1-bromo-5-(trifluoromethyl)pyrrole-3-carbonitrile (CID 175314412) is 1-bromo-5-(trifluoromethyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 1-bromo-5-(trifluoromethyl)pyrrole-3-carbonitrile?
The canonical SMILES for 1-bromo-5-(trifluoromethyl)pyrrole-3-carbonitrile is N#Cc1cc(C(F)(F)F)n(Br)c1.
What is the InChIKey of 1-bromo-5-(trifluoromethyl)pyrrole-3-carbonitrile?
The InChIKey is FWGFNAHBBFZKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrF3N2/c7-12-3-4(2-11)1-5(12)6(8,9)10/h1,3H.
What are the key properties of 1-bromo-5-(trifluoromethyl)pyrrole-3-carbonitrile?
1-bromo-5-(trifluoromethyl)pyrrole-3-carbonitrile has a molecular weight of 238.99 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-(trifluoromethyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 175314412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).