3-bromo-2-fluoro-5-pyridin-2-ylbenzonitrile

C12H6BrFN2 — CID 126577780

IUPAC3-bromo-2-fluoro-5-pyridin-2-ylbenzonitrile
SMILESN#Cc1cc(-c2ccccn2)cc(Br)c1F
InChIInChI=1S/C12H6BrFN2/c13-10-6-8(5-9(7-15)12(10)14)11-3-1-2-4-16-11/h1-6H
InChIKeyOEMVILZQGGLDRM-UHFFFAOYSA-N
MW277.10 g/mol
LogP3.52
Rot. Bonds1

About 3-bromo-2-fluoro-5-pyridin-2-ylbenzonitrile

3-bromo-2-fluoro-5-pyridin-2-ylbenzonitrile (PubChem CID 126577780) has the molecular formula C12H6BrFN2 and a molecular weight of 277.10 g/mol. Its IUPAC name is 3-bromo-2-fluoro-5-pyridin-2-ylbenzonitrile.

Molecular Properties

Compound Name3-bromo-2-fluoro-5-pyridin-2-ylbenzonitrile
PubChem CID126577780
Molecular FormulaC12H6BrFN2
Molecular Weight277.10 g/mol
Exact Mass275.97
IUPAC Name3-bromo-2-fluoro-5-pyridin-2-ylbenzonitrile
SMILESN#Cc1cc(-c2ccccn2)cc(Br)c1F
InChIInChI=1S/C12H6BrFN2/c13-10-6-8(5-9(7-15)12(10)14)11-3-1-2-4-16-11/h1-6H
InChIKeyOEMVILZQGGLDRM-UHFFFAOYSA-N
XLogP3.52
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.10
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-fluoro-5-pyridin-2-ylbenzonitrile?
The IUPAC name of 3-bromo-2-fluoro-5-pyridin-2-ylbenzonitrile (CID 126577780) is 3-bromo-2-fluoro-5-pyridin-2-ylbenzonitrile.
What is the SMILES notation for 3-bromo-2-fluoro-5-pyridin-2-ylbenzonitrile?
The canonical SMILES for 3-bromo-2-fluoro-5-pyridin-2-ylbenzonitrile is N#Cc1cc(-c2ccccn2)cc(Br)c1F.
What is the InChIKey of 3-bromo-2-fluoro-5-pyridin-2-ylbenzonitrile?
The InChIKey is OEMVILZQGGLDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrFN2/c13-10-6-8(5-9(7-15)12(10)14)11-3-1-2-4-16-11/h1-6H.
What are the key properties of 3-bromo-2-fluoro-5-pyridin-2-ylbenzonitrile?
3-bromo-2-fluoro-5-pyridin-2-ylbenzonitrile has a molecular weight of 277.10 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-fluoro-5-pyridin-2-ylbenzonitrile is sourced from PubChem (CID 126577780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).