N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]oxan-4-amine

C13H17F3N2OS — CID 63098495

IUPACN-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]oxan-4-amine
SMILESFC(F)(F)c1ccc(SCCNC2CCOCC2)nc1
InChIInChI=1S/C13H17F3N2OS/c14-13(15,16)10-1-2-12(18-9-10)20-8-5-17-11-3-6-19-7-4-11/h1-2,9,11,17H,3-8H2
InChIKeyVTQCYYDKIZWZMR-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.96
Rot. Bonds5

About N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]oxan-4-amine

N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]oxan-4-amine (PubChem CID 63098495) has the molecular formula C13H17F3N2OS and a molecular weight of 306.35 g/mol. Its IUPAC name is N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]oxan-4-amine.

Molecular Properties

Compound NameN-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]oxan-4-amine
PubChem CID63098495
Molecular FormulaC13H17F3N2OS
Molecular Weight306.35 g/mol
Exact Mass306.10
IUPAC NameN-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]oxan-4-amine
SMILESFC(F)(F)c1ccc(SCCNC2CCOCC2)nc1
InChIInChI=1S/C13H17F3N2OS/c14-13(15,16)10-1-2-12(18-9-10)20-8-5-17-11-3-6-19-7-4-11/h1-2,9,11,17H,3-8H2
InChIKeyVTQCYYDKIZWZMR-UHFFFAOYSA-N
XLogP2.96
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.96
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-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]oxan-4-amine?
The IUPAC name of N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]oxan-4-amine (CID 63098495) is N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]oxan-4-amine.
What is the SMILES notation for N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]oxan-4-amine?
The canonical SMILES for N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]oxan-4-amine is FC(F)(F)c1ccc(SCCNC2CCOCC2)nc1.
What is the InChIKey of N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]oxan-4-amine?
The InChIKey is VTQCYYDKIZWZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2OS/c14-13(15,16)10-1-2-12(18-9-10)20-8-5-17-11-3-6-19-7-4-11/h1-2,9,11,17H,3-8H2.
What are the key properties of N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]oxan-4-amine?
N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]oxan-4-amine has a molecular weight of 306.35 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]oxan-4-amine is sourced from PubChem (CID 63098495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).