2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine;hydrochloride

C8H9Cl2F3N2S — CID 57365418

IUPAC2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine;hydrochloride
SMILESCl.NCCSc1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C8H8ClF3N2S.ClH/c9-6-3-5(8(10,11)12)4-7(14-6)15-2-1-13;/h3-4H,1-2,13H2;1H
InChIKeyHTAVYWCHQGYYAT-UHFFFAOYSA-N
MW293.14 g/mol
LogP3.23
Rot. Bonds3

About 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine;hydrochloride

2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine;hydrochloride (PubChem CID 57365418) has the molecular formula C8H9Cl2F3N2S and a molecular weight of 293.14 g/mol. Its IUPAC name is 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine;hydrochloride
PubChem CID57365418
Molecular FormulaC8H9Cl2F3N2S
Molecular Weight293.14 g/mol
Exact Mass291.98
IUPAC Name2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine;hydrochloride
SMILESCl.NCCSc1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C8H8ClF3N2S.ClH/c9-6-3-5(8(10,11)12)4-7(14-6)15-2-1-13;/h3-4H,1-2,13H2;1H
InChIKeyHTAVYWCHQGYYAT-UHFFFAOYSA-N
XLogP3.23
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.14
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine;hydrochloride?
The IUPAC name of 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine;hydrochloride (CID 57365418) is 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine;hydrochloride.
What is the SMILES notation for 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine;hydrochloride?
The canonical SMILES for 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine;hydrochloride is Cl.NCCSc1cc(C(F)(F)F)cc(Cl)n1.
What is the InChIKey of 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine;hydrochloride?
The InChIKey is HTAVYWCHQGYYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3N2S.ClH/c9-6-3-5(8(10,11)12)4-7(14-6)15-2-1-13;/h3-4H,1-2,13H2;1H.
What are the key properties of 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine;hydrochloride?
2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine;hydrochloride has a molecular weight of 293.14 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine;hydrochloride is sourced from PubChem (CID 57365418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).