4-[(5-bromo-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile

C13H7BrF3N3 — CID 65484365

IUPAC4-[(5-bromo-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Nc2ccc(Br)cn2)cc1C(F)(F)F
InChIInChI=1S/C13H7BrF3N3/c14-9-2-4-12(19-7-9)20-10-3-1-8(6-18)11(5-10)13(15,16)17/h1-5,7H,(H,19,20)
InChIKeyVAACRBXCXTWSPE-UHFFFAOYSA-N
MW342.12 g/mol
LogP4.48
Rot. Bonds2

About 4-[(5-bromo-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile

4-[(5-bromo-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 65484365) has the molecular formula C13H7BrF3N3 and a molecular weight of 342.12 g/mol. Its IUPAC name is 4-[(5-bromo-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(5-bromo-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID65484365
Molecular FormulaC13H7BrF3N3
Molecular Weight342.12 g/mol
Exact Mass340.98
IUPAC Name4-[(5-bromo-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Nc2ccc(Br)cn2)cc1C(F)(F)F
InChIInChI=1S/C13H7BrF3N3/c14-9-2-4-12(19-7-9)20-10-3-1-8(6-18)11(5-10)13(15,16)17/h1-5,7H,(H,19,20)
InChIKeyVAACRBXCXTWSPE-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 4-[(5-bromo-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(5-bromo-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile (CID 65484365) is 4-[(5-bromo-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(5-bromo-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(5-bromo-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(Nc2ccc(Br)cn2)cc1C(F)(F)F.
What is the InChIKey of 4-[(5-bromo-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is VAACRBXCXTWSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF3N3/c14-9-2-4-12(19-7-9)20-10-3-1-8(6-18)11(5-10)13(15,16)17/h1-5,7H,(H,19,20).
What are the key properties of 4-[(5-bromo-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[(5-bromo-2-pyridinyl)amino]-2-(trifluoromethyl)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 4-[(5-bromo-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 65484365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).