2,2,2-trichloroethyl 4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidine-1-carboxylate

C22H16Cl3F4NO2S — CID 20555932

IUPAC2,2,2-trichloroethyl 4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidine-1-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)N1CCC(=C2c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C22H16Cl3F4NO2S/c23-21(24,25)11-32-20(31)30-7-5-12(6-8-30)19-15-3-2-14(26)10-18(15)33-17-4-1-13(9-16(17)19)22(27,28)29/h1-4,9-10H,5-8,11H2
InChIKeyOWXRCTLIORZHRV-UHFFFAOYSA-N
MW540.79 g/mol
LogP7.71
Rot. Bonds1

About 2,2,2-trichloroethyl 4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidine-1-carboxylate

2,2,2-trichloroethyl 4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidine-1-carboxylate (PubChem CID 20555932) has the molecular formula C22H16Cl3F4NO2S and a molecular weight of 540.79 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidine-1-carboxylate
PubChem CID20555932
Molecular FormulaC22H16Cl3F4NO2S
Molecular Weight540.79 g/mol
Exact Mass538.99
IUPAC Name2,2,2-trichloroethyl 4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidine-1-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)N1CCC(=C2c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C22H16Cl3F4NO2S/c23-21(24,25)11-32-20(31)30-7-5-12(6-8-30)19-15-3-2-14(26)10-18(15)33-17-4-1-13(9-16(17)19)22(27,28)29/h1-4,9-10H,5-8,11H2
InChIKeyOWXRCTLIORZHRV-UHFFFAOYSA-N
XLogP7.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[4-(6-Fluoro-2-methylthioxanthen-9-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one
CID 20555922
Ethyl 4-thioxanthen-9-ylidenepiperidine-1-carboxylate
CID 10736668
3-[2-[4-(6-Fluoro-2-methylthioxanthen-9-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one;hydrochloride
CID 20555921
2,2,2-Trichloroethyl 4-thioxanthen-9-ylidenepiperidine-1-carboxylate
CID 139710153

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl 4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidine-1-carboxylate (CID 20555932) is 2,2,2-trichloroethyl 4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl 4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl 4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidine-1-carboxylate is O=C(OCC(Cl)(Cl)Cl)N1CCC(=C2c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of 2,2,2-trichloroethyl 4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidine-1-carboxylate?
The InChIKey is OWXRCTLIORZHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl3F4NO2S/c23-21(24,25)11-32-20(31)30-7-5-12(6-8-30)19-15-3-2-14(26)10-18(15)33-17-4-1-13(9-16(17)19)22(27,28)29/h1-4,9-10H,5-8,11H2.
What are the key properties of 2,2,2-trichloroethyl 4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidine-1-carboxylate?
2,2,2-trichloroethyl 4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidine-1-carboxylate has a molecular weight of 540.79 g/mol, XLogP of 7.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidine-1-carboxylate is sourced from PubChem (CID 20555932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).