6-[(5-bromo-3-pyridinyl)oxy]-3-(trifluoromethyl)pyridine-2-carbonitrile

C12H5BrF3N3O — CID 119051498

IUPAC6-[(5-bromo-3-pyridinyl)oxy]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1nc(Oc2cncc(Br)c2)ccc1C(F)(F)F
InChIInChI=1S/C12H5BrF3N3O/c13-7-3-8(6-18-5-7)20-11-2-1-9(12(14,15)16)10(4-17)19-11/h1-3,5-6H
InChIKeySBBSSTQMQGLYMV-UHFFFAOYSA-N
MW344.09 g/mol
LogP3.92
Rot. Bonds2

About 6-[(5-bromo-3-pyridinyl)oxy]-3-(trifluoromethyl)pyridine-2-carbonitrile

6-[(5-bromo-3-pyridinyl)oxy]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 119051498) has the molecular formula C12H5BrF3N3O and a molecular weight of 344.09 g/mol. Its IUPAC name is 6-[(5-bromo-3-pyridinyl)oxy]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(5-bromo-3-pyridinyl)oxy]-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID119051498
Molecular FormulaC12H5BrF3N3O
Molecular Weight344.09 g/mol
Exact Mass342.96
IUPAC Name6-[(5-bromo-3-pyridinyl)oxy]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1nc(Oc2cncc(Br)c2)ccc1C(F)(F)F
InChIInChI=1S/C12H5BrF3N3O/c13-7-3-8(6-18-5-7)20-11-2-1-9(12(14,15)16)10(4-17)19-11/h1-3,5-6H
InChIKeySBBSSTQMQGLYMV-UHFFFAOYSA-N
XLogP3.92
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.09
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromo-3-pyridinyl)oxy]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 6-[(5-bromo-3-pyridinyl)oxy]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 119051498) is 6-[(5-bromo-3-pyridinyl)oxy]-3-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 6-[(5-bromo-3-pyridinyl)oxy]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 6-[(5-bromo-3-pyridinyl)oxy]-3-(trifluoromethyl)pyridine-2-carbonitrile is N#Cc1nc(Oc2cncc(Br)c2)ccc1C(F)(F)F.
What is the InChIKey of 6-[(5-bromo-3-pyridinyl)oxy]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is SBBSSTQMQGLYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrF3N3O/c13-7-3-8(6-18-5-7)20-11-2-1-9(12(14,15)16)10(4-17)19-11/h1-3,5-6H.
What are the key properties of 6-[(5-bromo-3-pyridinyl)oxy]-3-(trifluoromethyl)pyridine-2-carbonitrile?
6-[(5-bromo-3-pyridinyl)oxy]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 344.09 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromo-3-pyridinyl)oxy]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 119051498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).