N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-methoxyethanamine

C11H14ClF3N2OS — CID 62578676

IUPACN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-methoxyethanamine
SMILESCOCCNCCSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H14ClF3N2OS/c1-18-4-2-16-3-5-19-10-9(12)6-8(7-17-10)11(13,14)15/h6-7,16H,2-5H2,1H3
InChIKeyBRHQOAPXWSGNDE-UHFFFAOYSA-N
MW314.76 g/mol
LogP3.08
Rot. Bonds7

About N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-methoxyethanamine

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-methoxyethanamine (PubChem CID 62578676) has the molecular formula C11H14ClF3N2OS and a molecular weight of 314.76 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-methoxyethanamine
PubChem CID62578676
Molecular FormulaC11H14ClF3N2OS
Molecular Weight314.76 g/mol
Exact Mass314.05
IUPAC NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-methoxyethanamine
SMILESCOCCNCCSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H14ClF3N2OS/c1-18-4-2-16-3-5-19-10-9(12)6-8(7-17-10)11(13,14)15/h6-7,16H,2-5H2,1H3
InChIKeyBRHQOAPXWSGNDE-UHFFFAOYSA-N
XLogP3.08
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.76
LogP ≤ 53.08
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 N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-methoxyethanamine?
The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-methoxyethanamine (CID 62578676) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-methoxyethanamine.
What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-methoxyethanamine?
The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-methoxyethanamine is COCCNCCSc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-methoxyethanamine?
The InChIKey is BRHQOAPXWSGNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF3N2OS/c1-18-4-2-16-3-5-19-10-9(12)6-8(7-17-10)11(13,14)15/h6-7,16H,2-5H2,1H3.
What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-methoxyethanamine?
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-methoxyethanamine has a molecular weight of 314.76 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-methoxyethanamine is sourced from PubChem (CID 62578676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).