(E)-N-tert-butylsulfanyl-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanimine

C15H20F3NOS — CID 166147462

IUPAC(E)-N-tert-butylsulfanyl-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanimine
SMILESCOCC(F)(F)c1cccc(/C(C)=N/SC(C)(C)C)c1F
InChIInChI=1S/C15H20F3NOS/c1-10(19-21-14(2,3)4)11-7-6-8-12(13(11)16)15(17,18)9-20-5/h6-8H,9H2,1-5H3/b19-10+
InChIKeyNHHJJZLETDCZKB-VXLYETTFSA-N
MW319.39 g/mol
LogP4.82
Rot. Bonds5

About (E)-N-tert-butylsulfanyl-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanimine

(E)-N-tert-butylsulfanyl-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanimine (PubChem CID 166147462) has the molecular formula C15H20F3NOS and a molecular weight of 319.39 g/mol. Its IUPAC name is (E)-N-tert-butylsulfanyl-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanimine.

Molecular Properties

Compound Name(E)-N-tert-butylsulfanyl-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanimine
PubChem CID166147462
Molecular FormulaC15H20F3NOS
Molecular Weight319.39 g/mol
Exact Mass319.12
IUPAC Name(E)-N-tert-butylsulfanyl-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanimine
SMILESCOCC(F)(F)c1cccc(/C(C)=N/SC(C)(C)C)c1F
InChIInChI=1S/C15H20F3NOS/c1-10(19-21-14(2,3)4)11-7-6-8-12(13(11)16)15(17,18)9-20-5/h6-8H,9H2,1-5H3/b19-10+
InChIKeyNHHJJZLETDCZKB-VXLYETTFSA-N
XLogP4.82
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-tert-butylsulfanyl-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanimine?
The IUPAC name of (E)-N-tert-butylsulfanyl-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanimine (CID 166147462) is (E)-N-tert-butylsulfanyl-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanimine.
What is the SMILES notation for (E)-N-tert-butylsulfanyl-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanimine?
The canonical SMILES for (E)-N-tert-butylsulfanyl-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanimine is COCC(F)(F)c1cccc(/C(C)=N/SC(C)(C)C)c1F.
What is the InChIKey of (E)-N-tert-butylsulfanyl-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanimine?
The InChIKey is NHHJJZLETDCZKB-VXLYETTFSA-N. The full InChI is InChI=1S/C15H20F3NOS/c1-10(19-21-14(2,3)4)11-7-6-8-12(13(11)16)15(17,18)9-20-5/h6-8H,9H2,1-5H3/b19-10+.
What are the key properties of (E)-N-tert-butylsulfanyl-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanimine?
(E)-N-tert-butylsulfanyl-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanimine has a molecular weight of 319.39 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butylsulfanyl-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanimine is sourced from PubChem (CID 166147462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).