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

C12H16ClF3N2OS — CID 62578482

IUPAC3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCCCSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H16ClF3N2OS/c1-19-5-4-17-3-2-6-20-11-10(13)7-9(8-18-11)12(14,15)16/h7-8,17H,2-6H2,1H3
InChIKeyBGDYYIXYGIMPFV-UHFFFAOYSA-N
MW328.79 g/mol
LogP3.47
Rot. Bonds8

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

3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)propan-1-amine (PubChem CID 62578482) has the molecular formula C12H16ClF3N2OS and a molecular weight of 328.79 g/mol. Its IUPAC name is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)propan-1-amine.

Molecular Properties

Compound Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)propan-1-amine
PubChem CID62578482
Molecular FormulaC12H16ClF3N2OS
Molecular Weight328.79 g/mol
Exact Mass328.06
IUPAC Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCCCSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H16ClF3N2OS/c1-19-5-4-17-3-2-6-20-11-10(13)7-9(8-18-11)12(14,15)16/h7-8,17H,2-6H2,1H3
InChIKeyBGDYYIXYGIMPFV-UHFFFAOYSA-N
XLogP3.47
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
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 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)propan-1-amine?
The IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)propan-1-amine (CID 62578482) is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)propan-1-amine.
What is the SMILES notation for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)propan-1-amine?
The canonical SMILES for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)propan-1-amine is COCCNCCCSc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)propan-1-amine?
The InChIKey is BGDYYIXYGIMPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N2OS/c1-19-5-4-17-3-2-6-20-11-10(13)7-9(8-18-11)12(14,15)16/h7-8,17H,2-6H2,1H3.
What are the key properties of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)propan-1-amine?
3-[[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, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)propan-1-amine is sourced from PubChem (CID 62578482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).