4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carbonitrile

C12H8BrFN2 — CID 19759284

IUPAC4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carbonitrile
SMILESCc1ccc(-n2cc(Br)cc2C#N)cc1F
InChIInChI=1S/C12H8BrFN2/c1-8-2-3-10(5-12(8)14)16-7-9(13)4-11(16)6-15/h2-5,7H,1H3
InChIKeyCEYFLRTYYZXTNG-UHFFFAOYSA-N
MW279.11 g/mol
LogP3.56
Rot. Bonds1

About 4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carbonitrile

4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carbonitrile (PubChem CID 19759284) has the molecular formula C12H8BrFN2 and a molecular weight of 279.11 g/mol. Its IUPAC name is 4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carbonitrile
PubChem CID19759284
Molecular FormulaC12H8BrFN2
Molecular Weight279.11 g/mol
Exact Mass277.99
IUPAC Name4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carbonitrile
SMILESCc1ccc(-n2cc(Br)cc2C#N)cc1F
InChIInChI=1S/C12H8BrFN2/c1-8-2-3-10(5-12(8)14)16-7-9(13)4-11(16)6-15/h2-5,7H,1H3
InChIKeyCEYFLRTYYZXTNG-UHFFFAOYSA-N
XLogP3.56
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.11
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carbonitrile?
The IUPAC name of 4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carbonitrile (CID 19759284) is 4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carbonitrile?
The canonical SMILES for 4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carbonitrile is Cc1ccc(-n2cc(Br)cc2C#N)cc1F.
What is the InChIKey of 4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carbonitrile?
The InChIKey is CEYFLRTYYZXTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2/c1-8-2-3-10(5-12(8)14)16-7-9(13)4-11(16)6-15/h2-5,7H,1H3.
What are the key properties of 4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carbonitrile?
4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carbonitrile has a molecular weight of 279.11 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 19759284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).