3-(4-bromo-2-pyridinyl)-2,6-difluorobenzonitrile

C12H5BrF2N2 — CID 141396418

IUPAC3-(4-bromo-2-pyridinyl)-2,6-difluorobenzonitrile
SMILESN#Cc1c(F)ccc(-c2cc(Br)ccn2)c1F
InChIInChI=1S/C12H5BrF2N2/c13-7-3-4-17-11(5-7)8-1-2-10(14)9(6-16)12(8)15/h1-5H
InChIKeyBWYQUYBQTMXNOH-UHFFFAOYSA-N
MW295.09 g/mol
LogP3.66
Rot. Bonds1

About 3-(4-bromo-2-pyridinyl)-2,6-difluorobenzonitrile

3-(4-bromo-2-pyridinyl)-2,6-difluorobenzonitrile (PubChem CID 141396418) has the molecular formula C12H5BrF2N2 and a molecular weight of 295.09 g/mol. Its IUPAC name is 3-(4-bromo-2-pyridinyl)-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name3-(4-bromo-2-pyridinyl)-2,6-difluorobenzonitrile
PubChem CID141396418
Molecular FormulaC12H5BrF2N2
Molecular Weight295.09 g/mol
Exact Mass293.96
IUPAC Name3-(4-bromo-2-pyridinyl)-2,6-difluorobenzonitrile
SMILESN#Cc1c(F)ccc(-c2cc(Br)ccn2)c1F
InChIInChI=1S/C12H5BrF2N2/c13-7-3-4-17-11(5-7)8-1-2-10(14)9(6-16)12(8)15/h1-5H
InChIKeyBWYQUYBQTMXNOH-UHFFFAOYSA-N
XLogP3.66
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.09
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-pyridinyl)-2,6-difluorobenzonitrile?
The IUPAC name of 3-(4-bromo-2-pyridinyl)-2,6-difluorobenzonitrile (CID 141396418) is 3-(4-bromo-2-pyridinyl)-2,6-difluorobenzonitrile.
What is the SMILES notation for 3-(4-bromo-2-pyridinyl)-2,6-difluorobenzonitrile?
The canonical SMILES for 3-(4-bromo-2-pyridinyl)-2,6-difluorobenzonitrile is N#Cc1c(F)ccc(-c2cc(Br)ccn2)c1F.
What is the InChIKey of 3-(4-bromo-2-pyridinyl)-2,6-difluorobenzonitrile?
The InChIKey is BWYQUYBQTMXNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrF2N2/c13-7-3-4-17-11(5-7)8-1-2-10(14)9(6-16)12(8)15/h1-5H.
What are the key properties of 3-(4-bromo-2-pyridinyl)-2,6-difluorobenzonitrile?
3-(4-bromo-2-pyridinyl)-2,6-difluorobenzonitrile has a molecular weight of 295.09 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-pyridinyl)-2,6-difluorobenzonitrile is sourced from PubChem (CID 141396418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).