(E)-N-(3-bromo-2-pyridinyl)-1-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methanimine

C14H10BrF3N2O2S — CID 140914911

IUPAC(E)-N-(3-bromo-2-pyridinyl)-1-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methanimine
SMILESCS(=O)(=O)c1ccc(/C=N/c2ncccc2Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H10BrF3N2O2S/c1-23(21,22)10-5-4-9(11(7-10)14(16,17)18)8-20-13-12(15)3-2-6-19-13/h2-8H,1H3/b20-8+
InChIKeyGAALERHHQHDVPZ-DNTJNYDQSA-N
MW407.21 g/mol
LogP4.02
Rot. Bonds3

About (E)-N-(3-bromo-2-pyridinyl)-1-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methanimine

(E)-N-(3-bromo-2-pyridinyl)-1-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methanimine (PubChem CID 140914911) has the molecular formula C14H10BrF3N2O2S and a molecular weight of 407.21 g/mol. Its IUPAC name is (E)-N-(3-bromo-2-pyridinyl)-1-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methanimine.

Molecular Properties

Compound Name(E)-N-(3-bromo-2-pyridinyl)-1-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methanimine
PubChem CID140914911
Molecular FormulaC14H10BrF3N2O2S
Molecular Weight407.21 g/mol
Exact Mass405.96
IUPAC Name(E)-N-(3-bromo-2-pyridinyl)-1-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methanimine
SMILESCS(=O)(=O)c1ccc(/C=N/c2ncccc2Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H10BrF3N2O2S/c1-23(21,22)10-5-4-9(11(7-10)14(16,17)18)8-20-13-12(15)3-2-6-19-13/h2-8H,1H3/b20-8+
InChIKeyGAALERHHQHDVPZ-DNTJNYDQSA-N
XLogP4.02
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.21
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-bromo-2-pyridinyl)-1-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methanimine?
The IUPAC name of (E)-N-(3-bromo-2-pyridinyl)-1-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methanimine (CID 140914911) is (E)-N-(3-bromo-2-pyridinyl)-1-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methanimine.
What is the SMILES notation for (E)-N-(3-bromo-2-pyridinyl)-1-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methanimine?
The canonical SMILES for (E)-N-(3-bromo-2-pyridinyl)-1-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methanimine is CS(=O)(=O)c1ccc(/C=N/c2ncccc2Br)c(C(F)(F)F)c1.
What is the InChIKey of (E)-N-(3-bromo-2-pyridinyl)-1-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methanimine?
The InChIKey is GAALERHHQHDVPZ-DNTJNYDQSA-N. The full InChI is InChI=1S/C14H10BrF3N2O2S/c1-23(21,22)10-5-4-9(11(7-10)14(16,17)18)8-20-13-12(15)3-2-6-19-13/h2-8H,1H3/b20-8+.
What are the key properties of (E)-N-(3-bromo-2-pyridinyl)-1-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methanimine?
(E)-N-(3-bromo-2-pyridinyl)-1-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methanimine has a molecular weight of 407.21 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-bromo-2-pyridinyl)-1-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methanimine is sourced from PubChem (CID 140914911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).