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

C12H17F3N2OS — CID 55091984

IUPACN-(2-methoxyethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-amine
SMILESCOCCNCC(C)Sc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H17F3N2OS/c1-9(7-16-5-6-18-2)19-11-4-3-10(8-17-11)12(13,14)15/h3-4,8-9,16H,5-7H2,1-2H3
InChIKeyCQTZOTGHCRBNCR-UHFFFAOYSA-N
MW294.34 g/mol
LogP2.82
Rot. Bonds7

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

N-(2-methoxyethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-amine (PubChem CID 55091984) has the molecular formula C12H17F3N2OS and a molecular weight of 294.34 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-amine
PubChem CID55091984
Molecular FormulaC12H17F3N2OS
Molecular Weight294.34 g/mol
Exact Mass294.10
IUPAC NameN-(2-methoxyethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-amine
SMILESCOCCNCC(C)Sc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H17F3N2OS/c1-9(7-16-5-6-18-2)19-11-4-3-10(8-17-11)12(13,14)15/h3-4,8-9,16H,5-7H2,1-2H3
InChIKeyCQTZOTGHCRBNCR-UHFFFAOYSA-N
XLogP2.82
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 52.82
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-methoxyethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-amine?
The IUPAC name of N-(2-methoxyethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-amine (CID 55091984) is N-(2-methoxyethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-amine.
What is the SMILES notation for N-(2-methoxyethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-amine?
The canonical SMILES for N-(2-methoxyethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-amine is COCCNCC(C)Sc1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-(2-methoxyethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-amine?
The InChIKey is CQTZOTGHCRBNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2OS/c1-9(7-16-5-6-18-2)19-11-4-3-10(8-17-11)12(13,14)15/h3-4,8-9,16H,5-7H2,1-2H3.
What are the key properties of N-(2-methoxyethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-amine?
N-(2-methoxyethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-amine has a molecular weight of 294.34 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-amine is sourced from PubChem (CID 55091984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).