2,5-dibromo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile

C6HBr2F3N2 — CID 21459540

IUPAC2,5-dibromo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c(Br)[nH]c(Br)c1C(F)(F)F
InChIInChI=1S/C6HBr2F3N2/c7-4-2(1-12)3(5(8)13-4)6(9,10)11/h13H
InChIKeyHRUJIEDBKSLPCD-UHFFFAOYSA-N
MW317.89 g/mol
LogP3.43
Rot. Bonds

About 2,5-dibromo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile

2,5-dibromo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile (PubChem CID 21459540) has the molecular formula C6HBr2F3N2 and a molecular weight of 317.89 g/mol. Its IUPAC name is 2,5-dibromo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2,5-dibromo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
PubChem CID21459540
Molecular FormulaC6HBr2F3N2
Molecular Weight317.89 g/mol
Exact Mass315.85
IUPAC Name2,5-dibromo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c(Br)[nH]c(Br)c1C(F)(F)F
InChIInChI=1S/C6HBr2F3N2/c7-4-2(1-12)3(5(8)13-4)6(9,10)11/h13H
InChIKeyHRUJIEDBKSLPCD-UHFFFAOYSA-N
XLogP3.43
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.89
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The IUPAC name of 2,5-dibromo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile (CID 21459540) is 2,5-dibromo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 2,5-dibromo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 2,5-dibromo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile is N#Cc1c(Br)[nH]c(Br)c1C(F)(F)F.
What is the InChIKey of 2,5-dibromo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The InChIKey is HRUJIEDBKSLPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HBr2F3N2/c7-4-2(1-12)3(5(8)13-4)6(9,10)11/h13H.
What are the key properties of 2,5-dibromo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
2,5-dibromo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile has a molecular weight of 317.89 g/mol, XLogP of 3.43, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 21459540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).