6-bromo-4-[3-ethylsulfanyl-5-(trifluoromethyl)-2H-pyridin-1-yl]-N-methylpyridin-3-amine

C14H15BrF3N3S — CID 141498761

IUPAC6-bromo-4-[3-ethylsulfanyl-5-(trifluoromethyl)-2H-pyridin-1-yl]-N-methylpyridin-3-amine
SMILESCCSC1=CC(C(F)(F)F)=CN(c2cc(Br)ncc2NC)C1
InChIInChI=1S/C14H15BrF3N3S/c1-3-22-10-4-9(14(16,17)18)7-21(8-10)12-5-13(15)20-6-11(12)19-2/h4-7,19H,3,8H2,1-2H3
InChIKeyZKRLSUGQGBUBLD-UHFFFAOYSA-N
MW394.26 g/mol
LogP4.79
Rot. Bonds4

About 6-bromo-4-[3-ethylsulfanyl-5-(trifluoromethyl)-2H-pyridin-1-yl]-N-methylpyridin-3-amine

6-bromo-4-[3-ethylsulfanyl-5-(trifluoromethyl)-2H-pyridin-1-yl]-N-methylpyridin-3-amine (PubChem CID 141498761) has the molecular formula C14H15BrF3N3S and a molecular weight of 394.26 g/mol. Its IUPAC name is 6-bromo-4-[3-ethylsulfanyl-5-(trifluoromethyl)-2H-pyridin-1-yl]-N-methylpyridin-3-amine.

Molecular Properties

Compound Name6-bromo-4-[3-ethylsulfanyl-5-(trifluoromethyl)-2H-pyridin-1-yl]-N-methylpyridin-3-amine
PubChem CID141498761
Molecular FormulaC14H15BrF3N3S
Molecular Weight394.26 g/mol
Exact Mass393.01
IUPAC Name6-bromo-4-[3-ethylsulfanyl-5-(trifluoromethyl)-2H-pyridin-1-yl]-N-methylpyridin-3-amine
SMILESCCSC1=CC(C(F)(F)F)=CN(c2cc(Br)ncc2NC)C1
InChIInChI=1S/C14H15BrF3N3S/c1-3-22-10-4-9(14(16,17)18)7-21(8-10)12-5-13(15)20-6-11(12)19-2/h4-7,19H,3,8H2,1-2H3
InChIKeyZKRLSUGQGBUBLD-UHFFFAOYSA-N
XLogP4.79
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[3-ethylsulfanyl-5-(trifluoromethyl)-2H-pyridin-1-yl]-N-methylpyridin-3-amine?
The IUPAC name of 6-bromo-4-[3-ethylsulfanyl-5-(trifluoromethyl)-2H-pyridin-1-yl]-N-methylpyridin-3-amine (CID 141498761) is 6-bromo-4-[3-ethylsulfanyl-5-(trifluoromethyl)-2H-pyridin-1-yl]-N-methylpyridin-3-amine.
What is the SMILES notation for 6-bromo-4-[3-ethylsulfanyl-5-(trifluoromethyl)-2H-pyridin-1-yl]-N-methylpyridin-3-amine?
The canonical SMILES for 6-bromo-4-[3-ethylsulfanyl-5-(trifluoromethyl)-2H-pyridin-1-yl]-N-methylpyridin-3-amine is CCSC1=CC(C(F)(F)F)=CN(c2cc(Br)ncc2NC)C1.
What is the InChIKey of 6-bromo-4-[3-ethylsulfanyl-5-(trifluoromethyl)-2H-pyridin-1-yl]-N-methylpyridin-3-amine?
The InChIKey is ZKRLSUGQGBUBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3N3S/c1-3-22-10-4-9(14(16,17)18)7-21(8-10)12-5-13(15)20-6-11(12)19-2/h4-7,19H,3,8H2,1-2H3.
What are the key properties of 6-bromo-4-[3-ethylsulfanyl-5-(trifluoromethyl)-2H-pyridin-1-yl]-N-methylpyridin-3-amine?
6-bromo-4-[3-ethylsulfanyl-5-(trifluoromethyl)-2H-pyridin-1-yl]-N-methylpyridin-3-amine has a molecular weight of 394.26 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[3-ethylsulfanyl-5-(trifluoromethyl)-2H-pyridin-1-yl]-N-methylpyridin-3-amine is sourced from PubChem (CID 141498761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).