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

C13H6BrClF3N3 — CID 164562770

IUPAC3-[[3-bromo-6-(trifluoromethyl)-2-pyridinyl]amino]-2-chlorobenzonitrile
SMILESN#Cc1cccc(Nc2nc(C(F)(F)F)ccc2Br)c1Cl
InChIInChI=1S/C13H6BrClF3N3/c14-8-4-5-10(13(16,17)18)21-12(8)20-9-3-1-2-7(6-19)11(9)15/h1-5H,(H,20,21)
InChIKeyRBTZCELGMOYPQZ-UHFFFAOYSA-N
MW376.56 g/mol
LogP5.13
Rot. Bonds2

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

3-[[3-bromo-6-(trifluoromethyl)-2-pyridinyl]amino]-2-chlorobenzonitrile (PubChem CID 164562770) has the molecular formula C13H6BrClF3N3 and a molecular weight of 376.56 g/mol. Its IUPAC name is 3-[[3-bromo-6-(trifluoromethyl)-2-pyridinyl]amino]-2-chlorobenzonitrile.

Molecular Properties

Compound Name3-[[3-bromo-6-(trifluoromethyl)-2-pyridinyl]amino]-2-chlorobenzonitrile
PubChem CID164562770
Molecular FormulaC13H6BrClF3N3
Molecular Weight376.56 g/mol
Exact Mass374.94
IUPAC Name3-[[3-bromo-6-(trifluoromethyl)-2-pyridinyl]amino]-2-chlorobenzonitrile
SMILESN#Cc1cccc(Nc2nc(C(F)(F)F)ccc2Br)c1Cl
InChIInChI=1S/C13H6BrClF3N3/c14-8-4-5-10(13(16,17)18)21-12(8)20-9-3-1-2-7(6-19)11(9)15/h1-5H,(H,20,21)
InChIKeyRBTZCELGMOYPQZ-UHFFFAOYSA-N
XLogP5.13
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.56
LogP ≤ 55.13
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]-2-chlorobenzonitrile?
The IUPAC name of 3-[[3-bromo-6-(trifluoromethyl)-2-pyridinyl]amino]-2-chlorobenzonitrile (CID 164562770) is 3-[[3-bromo-6-(trifluoromethyl)-2-pyridinyl]amino]-2-chlorobenzonitrile.
What is the SMILES notation for 3-[[3-bromo-6-(trifluoromethyl)-2-pyridinyl]amino]-2-chlorobenzonitrile?
The canonical SMILES for 3-[[3-bromo-6-(trifluoromethyl)-2-pyridinyl]amino]-2-chlorobenzonitrile is N#Cc1cccc(Nc2nc(C(F)(F)F)ccc2Br)c1Cl.
What is the InChIKey of 3-[[3-bromo-6-(trifluoromethyl)-2-pyridinyl]amino]-2-chlorobenzonitrile?
The InChIKey is RBTZCELGMOYPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrClF3N3/c14-8-4-5-10(13(16,17)18)21-12(8)20-9-3-1-2-7(6-19)11(9)15/h1-5H,(H,20,21).
What are the key properties of 3-[[3-bromo-6-(trifluoromethyl)-2-pyridinyl]amino]-2-chlorobenzonitrile?
3-[[3-bromo-6-(trifluoromethyl)-2-pyridinyl]amino]-2-chlorobenzonitrile has a molecular weight of 376.56 g/mol, XLogP of 5.13, 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]-2-chlorobenzonitrile is sourced from PubChem (CID 164562770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).