3-[[3-bromo-6-(trifluoromethyl)-2-pyridinyl]amino]benzonitrile

C13H7BrF3N3 — CID 164562778

IUPAC3-[[3-bromo-6-(trifluoromethyl)-2-pyridinyl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nc(C(F)(F)F)ccc2Br)c1
InChIInChI=1S/C13H7BrF3N3/c14-10-4-5-11(13(15,16)17)20-12(10)19-9-3-1-2-8(6-9)7-18/h1-6H,(H,19,20)
InChIKeyCDAIIEAPQJTJJA-UHFFFAOYSA-N
MW342.12 g/mol
LogP4.48
Rot. Bonds2

About 3-[[3-bromo-6-(trifluoromethyl)-2-pyridinyl]amino]benzonitrile

3-[[3-bromo-6-(trifluoromethyl)-2-pyridinyl]amino]benzonitrile (PubChem CID 164562778) has the molecular formula C13H7BrF3N3 and a molecular weight of 342.12 g/mol. Its IUPAC name is 3-[[3-bromo-6-(trifluoromethyl)-2-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[3-bromo-6-(trifluoromethyl)-2-pyridinyl]amino]benzonitrile
PubChem CID164562778
Molecular FormulaC13H7BrF3N3
Molecular Weight342.12 g/mol
Exact Mass340.98
IUPAC Name3-[[3-bromo-6-(trifluoromethyl)-2-pyridinyl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nc(C(F)(F)F)ccc2Br)c1
InChIInChI=1S/C13H7BrF3N3/c14-10-4-5-11(13(15,16)17)20-12(10)19-9-3-1-2-8(6-9)7-18/h1-6H,(H,19,20)
InChIKeyCDAIIEAPQJTJJA-UHFFFAOYSA-N
XLogP4.48
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.12
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-6-(trifluoromethyl)-2-pyridinyl]amino]benzonitrile?
The IUPAC name of 3-[[3-bromo-6-(trifluoromethyl)-2-pyridinyl]amino]benzonitrile (CID 164562778) is 3-[[3-bromo-6-(trifluoromethyl)-2-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 3-[[3-bromo-6-(trifluoromethyl)-2-pyridinyl]amino]benzonitrile?
The canonical SMILES for 3-[[3-bromo-6-(trifluoromethyl)-2-pyridinyl]amino]benzonitrile is N#Cc1cccc(Nc2nc(C(F)(F)F)ccc2Br)c1.
What is the InChIKey of 3-[[3-bromo-6-(trifluoromethyl)-2-pyridinyl]amino]benzonitrile?
The InChIKey is CDAIIEAPQJTJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF3N3/c14-10-4-5-11(13(15,16)17)20-12(10)19-9-3-1-2-8(6-9)7-18/h1-6H,(H,19,20).
What are the key properties of 3-[[3-bromo-6-(trifluoromethyl)-2-pyridinyl]amino]benzonitrile?
3-[[3-bromo-6-(trifluoromethyl)-2-pyridinyl]amino]benzonitrile has a molecular weight of 342.12 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-bromo-6-(trifluoromethyl)-2-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 164562778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).