difluoromethylidene-fluoro-[2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethyl]-λ4-sulfane

C15H20F3NOS — CID 18723187

IUPACdifluoromethylidene-fluoro-[2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethyl]-λ4-sulfane
SMILESCN1CCC(Oc2ccc(CCS(F)=C(F)F)cc2)CC1
InChIInChI=1S/C15H20F3NOS/c1-19-9-6-14(7-10-19)20-13-4-2-12(3-5-13)8-11-21(18)15(16)17/h2-5,14H,6-11H2,1H3
InChIKeyHGWHRZHQJUZISX-UHFFFAOYSA-N
MW319.39 g/mol
LogP3.88
Rot. Bonds5

About difluoromethylidene-fluoro-[2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethyl]-λ4-sulfane

difluoromethylidene-fluoro-[2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethyl]-λ4-sulfane (PubChem CID 18723187) has the molecular formula C15H20F3NOS and a molecular weight of 319.39 g/mol. Its IUPAC name is difluoromethylidene-fluoro-[2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethyl]-λ4-sulfane.

Molecular Properties

Compound Namedifluoromethylidene-fluoro-[2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethyl]-λ4-sulfane
PubChem CID18723187
Molecular FormulaC15H20F3NOS
Molecular Weight319.39 g/mol
Exact Mass319.12
IUPAC Namedifluoromethylidene-fluoro-[2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethyl]-λ4-sulfane
SMILESCN1CCC(Oc2ccc(CCS(F)=C(F)F)cc2)CC1
InChIInChI=1S/C15H20F3NOS/c1-19-9-6-14(7-10-19)20-13-4-2-12(3-5-13)8-11-21(18)15(16)17/h2-5,14H,6-11H2,1H3
InChIKeyHGWHRZHQJUZISX-UHFFFAOYSA-N
XLogP3.88
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of difluoromethylidene-fluoro-[2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethyl]-λ4-sulfane?
The IUPAC name of difluoromethylidene-fluoro-[2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethyl]-λ4-sulfane (CID 18723187) is difluoromethylidene-fluoro-[2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethyl]-λ4-sulfane.
What is the SMILES notation for difluoromethylidene-fluoro-[2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethyl]-λ4-sulfane?
The canonical SMILES for difluoromethylidene-fluoro-[2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethyl]-λ4-sulfane is CN1CCC(Oc2ccc(CCS(F)=C(F)F)cc2)CC1.
What is the InChIKey of difluoromethylidene-fluoro-[2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethyl]-λ4-sulfane?
The InChIKey is HGWHRZHQJUZISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NOS/c1-19-9-6-14(7-10-19)20-13-4-2-12(3-5-13)8-11-21(18)15(16)17/h2-5,14H,6-11H2,1H3.
What are the key properties of difluoromethylidene-fluoro-[2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethyl]-λ4-sulfane?
difluoromethylidene-fluoro-[2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethyl]-λ4-sulfane has a molecular weight of 319.39 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethylidene-fluoro-[2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethyl]-λ4-sulfane is sourced from PubChem (CID 18723187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).