4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)butan-1-amine

C13H18ClF3N2OS — CID 62578470

IUPAC4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)butan-1-amine
SMILESCOCCNCCCCSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H18ClF3N2OS/c1-20-6-5-18-4-2-3-7-21-12-11(14)8-10(9-19-12)13(15,16)17/h8-9,18H,2-7H2,1H3
InChIKeyZUMCBECIINAJGY-UHFFFAOYSA-N
MW342.81 g/mol
LogP3.86
Rot. Bonds9

About 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)butan-1-amine

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)butan-1-amine (PubChem CID 62578470) has the molecular formula C13H18ClF3N2OS and a molecular weight of 342.81 g/mol. Its IUPAC name is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)butan-1-amine.

Molecular Properties

Compound Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)butan-1-amine
PubChem CID62578470
Molecular FormulaC13H18ClF3N2OS
Molecular Weight342.81 g/mol
Exact Mass342.08
IUPAC Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)butan-1-amine
SMILESCOCCNCCCCSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H18ClF3N2OS/c1-20-6-5-18-4-2-3-7-21-12-11(14)8-10(9-19-12)13(15,16)17/h8-9,18H,2-7H2,1H3
InChIKeyZUMCBECIINAJGY-UHFFFAOYSA-N
XLogP3.86
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.81
LogP ≤ 53.86
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 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)butan-1-amine?
The IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)butan-1-amine (CID 62578470) is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)butan-1-amine.
What is the SMILES notation for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)butan-1-amine?
The canonical SMILES for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)butan-1-amine is COCCNCCCCSc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)butan-1-amine?
The InChIKey is ZUMCBECIINAJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF3N2OS/c1-20-6-5-18-4-2-3-7-21-12-11(14)8-10(9-19-12)13(15,16)17/h8-9,18H,2-7H2,1H3.
What are the key properties of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)butan-1-amine?
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)butan-1-amine has a molecular weight of 342.81 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)butan-1-amine is sourced from PubChem (CID 62578470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).