1-(2-bromoethyl)-4-(3-fluorophenyl)pyrrole-3-carbonitrile

C13H10BrFN2 — CID 66550394

IUPAC1-(2-bromoethyl)-4-(3-fluorophenyl)pyrrole-3-carbonitrile
SMILESN#Cc1cn(CCBr)cc1-c1cccc(F)c1
InChIInChI=1S/C13H10BrFN2/c14-4-5-17-8-11(7-16)13(9-17)10-2-1-3-12(15)6-10/h1-3,6,8-9H,4-5H2
InChIKeyCGSPLAJKZZELAF-UHFFFAOYSA-N
MW293.14 g/mol
LogP3.56
Rot. Bonds3

About 1-(2-bromoethyl)-4-(3-fluorophenyl)pyrrole-3-carbonitrile

1-(2-bromoethyl)-4-(3-fluorophenyl)pyrrole-3-carbonitrile (PubChem CID 66550394) has the molecular formula C13H10BrFN2 and a molecular weight of 293.14 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-(3-fluorophenyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-(3-fluorophenyl)pyrrole-3-carbonitrile
PubChem CID66550394
Molecular FormulaC13H10BrFN2
Molecular Weight293.14 g/mol
Exact Mass292.00
IUPAC Name1-(2-bromoethyl)-4-(3-fluorophenyl)pyrrole-3-carbonitrile
SMILESN#Cc1cn(CCBr)cc1-c1cccc(F)c1
InChIInChI=1S/C13H10BrFN2/c14-4-5-17-8-11(7-16)13(9-17)10-2-1-3-12(15)6-10/h1-3,6,8-9H,4-5H2
InChIKeyCGSPLAJKZZELAF-UHFFFAOYSA-N
XLogP3.56
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.14
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-(3-fluorophenyl)pyrrole-3-carbonitrile?
The IUPAC name of 1-(2-bromoethyl)-4-(3-fluorophenyl)pyrrole-3-carbonitrile (CID 66550394) is 1-(2-bromoethyl)-4-(3-fluorophenyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 1-(2-bromoethyl)-4-(3-fluorophenyl)pyrrole-3-carbonitrile?
The canonical SMILES for 1-(2-bromoethyl)-4-(3-fluorophenyl)pyrrole-3-carbonitrile is N#Cc1cn(CCBr)cc1-c1cccc(F)c1.
What is the InChIKey of 1-(2-bromoethyl)-4-(3-fluorophenyl)pyrrole-3-carbonitrile?
The InChIKey is CGSPLAJKZZELAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2/c14-4-5-17-8-11(7-16)13(9-17)10-2-1-3-12(15)6-10/h1-3,6,8-9H,4-5H2.
What are the key properties of 1-(2-bromoethyl)-4-(3-fluorophenyl)pyrrole-3-carbonitrile?
1-(2-bromoethyl)-4-(3-fluorophenyl)pyrrole-3-carbonitrile has a molecular weight of 293.14 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-(3-fluorophenyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 66550394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).