ethane;2,2,2-trifluoro-1-(4-fluorophenyl)-N-[[5-(oxetan-3-yl)-3-pyridinyl]sulfanyl]ethanamine

C18H20F4N2OS — CID 168899178

IUPACethane;2,2,2-trifluoro-1-(4-fluorophenyl)-N-[[5-(oxetan-3-yl)-3-pyridinyl]sulfanyl]ethanamine
SMILESCC.Fc1ccc(C(NSc2cncc(C3COC3)c2)C(F)(F)F)cc1
InChIInChI=1S/C16H14F4N2OS.C2H6/c17-13-3-1-10(2-4-13)15(16(18,19)20)22-24-14-5-11(6-21-7-14)12-8-23-9-12;1-2/h1-7,12,15,22H,8-9H2;1-2H3
InChIKeyPNMKOFPDEFXERI-UHFFFAOYSA-N
MW388.43 g/mol
LogP5.26
Rot. Bonds5

About ethane;2,2,2-trifluoro-1-(4-fluorophenyl)-N-[[5-(oxetan-3-yl)-3-pyridinyl]sulfanyl]ethanamine

ethane;2,2,2-trifluoro-1-(4-fluorophenyl)-N-[[5-(oxetan-3-yl)-3-pyridinyl]sulfanyl]ethanamine (PubChem CID 168899178) has the molecular formula C18H20F4N2OS and a molecular weight of 388.43 g/mol. Its IUPAC name is ethane;2,2,2-trifluoro-1-(4-fluorophenyl)-N-[[5-(oxetan-3-yl)-3-pyridinyl]sulfanyl]ethanamine.

Molecular Properties

Compound Nameethane;2,2,2-trifluoro-1-(4-fluorophenyl)-N-[[5-(oxetan-3-yl)-3-pyridinyl]sulfanyl]ethanamine
PubChem CID168899178
Molecular FormulaC18H20F4N2OS
Molecular Weight388.43 g/mol
Exact Mass388.12
IUPAC Nameethane;2,2,2-trifluoro-1-(4-fluorophenyl)-N-[[5-(oxetan-3-yl)-3-pyridinyl]sulfanyl]ethanamine
SMILESCC.Fc1ccc(C(NSc2cncc(C3COC3)c2)C(F)(F)F)cc1
InChIInChI=1S/C16H14F4N2OS.C2H6/c17-13-3-1-10(2-4-13)15(16(18,19)20)22-24-14-5-11(6-21-7-14)12-8-23-9-12;1-2/h1-7,12,15,22H,8-9H2;1-2H3
InChIKeyPNMKOFPDEFXERI-UHFFFAOYSA-N
XLogP5.26
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.43
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2,2,2-trifluoro-1-(4-fluorophenyl)-N-[[5-(oxetan-3-yl)-3-pyridinyl]sulfanyl]ethanamine?
The IUPAC name of ethane;2,2,2-trifluoro-1-(4-fluorophenyl)-N-[[5-(oxetan-3-yl)-3-pyridinyl]sulfanyl]ethanamine (CID 168899178) is ethane;2,2,2-trifluoro-1-(4-fluorophenyl)-N-[[5-(oxetan-3-yl)-3-pyridinyl]sulfanyl]ethanamine.
What is the SMILES notation for ethane;2,2,2-trifluoro-1-(4-fluorophenyl)-N-[[5-(oxetan-3-yl)-3-pyridinyl]sulfanyl]ethanamine?
The canonical SMILES for ethane;2,2,2-trifluoro-1-(4-fluorophenyl)-N-[[5-(oxetan-3-yl)-3-pyridinyl]sulfanyl]ethanamine is CC.Fc1ccc(C(NSc2cncc(C3COC3)c2)C(F)(F)F)cc1.
What is the InChIKey of ethane;2,2,2-trifluoro-1-(4-fluorophenyl)-N-[[5-(oxetan-3-yl)-3-pyridinyl]sulfanyl]ethanamine?
The InChIKey is PNMKOFPDEFXERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N2OS.C2H6/c17-13-3-1-10(2-4-13)15(16(18,19)20)22-24-14-5-11(6-21-7-14)12-8-23-9-12;1-2/h1-7,12,15,22H,8-9H2;1-2H3.
What are the key properties of ethane;2,2,2-trifluoro-1-(4-fluorophenyl)-N-[[5-(oxetan-3-yl)-3-pyridinyl]sulfanyl]ethanamine?
ethane;2,2,2-trifluoro-1-(4-fluorophenyl)-N-[[5-(oxetan-3-yl)-3-pyridinyl]sulfanyl]ethanamine has a molecular weight of 388.43 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,2,2-trifluoro-1-(4-fluorophenyl)-N-[[5-(oxetan-3-yl)-3-pyridinyl]sulfanyl]ethanamine is sourced from PubChem (CID 168899178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).