2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)propan-1-amine

C12H16ClF3N2OS — CID 62578466

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCC(C)Sc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H16ClF3N2OS/c1-8(6-17-3-4-19-2)20-11-10(13)5-9(7-18-11)12(14,15)16/h5,7-8,17H,3-4,6H2,1-2H3
InChIKeyZDXCSTHBEJVGDG-UHFFFAOYSA-N
MW328.79 g/mol
LogP3.47
Rot. Bonds7

About 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)propan-1-amine

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)propan-1-amine (PubChem CID 62578466) has the molecular formula C12H16ClF3N2OS and a molecular weight of 328.79 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)propan-1-amine.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)propan-1-amine
PubChem CID62578466
Molecular FormulaC12H16ClF3N2OS
Molecular Weight328.79 g/mol
Exact Mass328.06
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCC(C)Sc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H16ClF3N2OS/c1-8(6-17-3-4-19-2)20-11-10(13)5-9(7-18-11)12(14,15)16/h5,7-8,17H,3-4,6H2,1-2H3
InChIKeyZDXCSTHBEJVGDG-UHFFFAOYSA-N
XLogP3.47
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.79
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)propan-1-amine?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)propan-1-amine (CID 62578466) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)propan-1-amine.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)propan-1-amine?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)propan-1-amine is COCCNCC(C)Sc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)propan-1-amine?
The InChIKey is ZDXCSTHBEJVGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N2OS/c1-8(6-17-3-4-19-2)20-11-10(13)5-9(7-18-11)12(14,15)16/h5,7-8,17H,3-4,6H2,1-2H3.
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)propan-1-amine?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)propan-1-amine has a molecular weight of 328.79 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)propan-1-amine is sourced from PubChem (CID 62578466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).