4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]-1-methylpiperidine

C20H17F4NS — CID 3056861

IUPAC4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]-1-methylpiperidine
SMILESCN1CCC(=C2c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C20H17F4NS/c1-25-8-6-12(7-9-25)19-15-4-3-14(21)11-18(15)26-17-5-2-13(10-16(17)19)20(22,23)24/h2-5,10-11H,6-9H2,1H3
InChIKeyBREQUYTUFSOAMH-UHFFFAOYSA-N
MW379.42 g/mol
LogP5.84
Rot. Bonds

About 4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]-1-methylpiperidine

4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]-1-methylpiperidine (PubChem CID 3056861) has the molecular formula C20H17F4NS and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]-1-methylpiperidine.

Molecular Properties

Compound Name4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]-1-methylpiperidine
PubChem CID3056861
Molecular FormulaC20H17F4NS
Molecular Weight379.42 g/mol
Exact Mass379.10
IUPAC Name4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]-1-methylpiperidine
SMILESCN1CCC(=C2c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C20H17F4NS/c1-25-8-6-12(7-9-25)19-15-4-3-14(21)11-18(15)26-17-5-2-13(10-16(17)19)20(22,23)24/h2-5,10-11H,6-9H2,1H3
InChIKeyBREQUYTUFSOAMH-UHFFFAOYSA-N
XLogP5.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.42
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]-1-methylpiperidine?
The IUPAC name of 4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]-1-methylpiperidine (CID 3056861) is 4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]-1-methylpiperidine.
What is the SMILES notation for 4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]-1-methylpiperidine?
The canonical SMILES for 4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]-1-methylpiperidine is CN1CCC(=C2c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of 4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]-1-methylpiperidine?
The InChIKey is BREQUYTUFSOAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4NS/c1-25-8-6-12(7-9-25)19-15-4-3-14(21)11-18(15)26-17-5-2-13(10-16(17)19)20(22,23)24/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]-1-methylpiperidine?
4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]-1-methylpiperidine has a molecular weight of 379.42 g/mol, XLogP of 5.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]-1-methylpiperidine is sourced from PubChem (CID 3056861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).