4-[2-[4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidin-1-yl]ethyl]morpholine

C25H26F4N2OS — CID 70527434

IUPAC4-[2-[4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidin-1-yl]ethyl]morpholine
SMILESFc1ccc2c(c1)Sc1ccc(C(F)(F)F)cc1C2=C1CCN(CCN2CCOCC2)CC1
InChIInChI=1S/C25H26F4N2OS/c26-19-2-3-20-23(16-19)33-22-4-1-18(25(27,28)29)15-21(22)24(20)17-5-7-30(8-6-17)9-10-31-11-13-32-14-12-31/h1-4,15-16H,5-14H2
InChIKeyHQSGCRZYTJDTNY-UHFFFAOYSA-N
MW478.56 g/mol
LogP5.54
Rot. Bonds3

About 4-[2-[4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidin-1-yl]ethyl]morpholine

4-[2-[4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidin-1-yl]ethyl]morpholine (PubChem CID 70527434) has the molecular formula C25H26F4N2OS and a molecular weight of 478.56 g/mol. Its IUPAC name is 4-[2-[4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidin-1-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidin-1-yl]ethyl]morpholine
PubChem CID70527434
Molecular FormulaC25H26F4N2OS
Molecular Weight478.56 g/mol
Exact Mass478.17
IUPAC Name4-[2-[4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidin-1-yl]ethyl]morpholine
SMILESFc1ccc2c(c1)Sc1ccc(C(F)(F)F)cc1C2=C1CCN(CCN2CCOCC2)CC1
InChIInChI=1S/C25H26F4N2OS/c26-19-2-3-20-23(16-19)33-22-4-1-18(25(27,28)29)15-21(22)24(20)17-5-7-30(8-6-17)9-10-31-11-13-32-14-12-31/h1-4,15-16H,5-14H2
InChIKeyHQSGCRZYTJDTNY-UHFFFAOYSA-N
XLogP5.54
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]-1-methylpiperidine
CID 3056861
4-[3-[2,4-bis(trifluoromethyl)phenyl]propyl]morpholine
CID 170869353
[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 113073703
3-[2-chloro-5-(trifluoromethyl)anilino]-N-(2-morpholin-4-ylethyl)propanamide
CID 109016643
4-[3-(6-fluoro-1-methylindol-3-yl)propyl]morpholine
CID 170871004
4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]morpholine
CID 178059830
N-(2-morpholin-4-ylethyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 46523127
4-[2-(4-fluorophenyl)ethyl]morpholine
CID 100965302
4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 139802276
2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanamine
CID 130229298
2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanamine
CID 130229299
1-(2-bromoethyl)-4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine
CID 5053540

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidin-1-yl]ethyl]morpholine?
The IUPAC name of 4-[2-[4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidin-1-yl]ethyl]morpholine (CID 70527434) is 4-[2-[4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidin-1-yl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidin-1-yl]ethyl]morpholine?
The canonical SMILES for 4-[2-[4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidin-1-yl]ethyl]morpholine is Fc1ccc2c(c1)Sc1ccc(C(F)(F)F)cc1C2=C1CCN(CCN2CCOCC2)CC1.
What is the InChIKey of 4-[2-[4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidin-1-yl]ethyl]morpholine?
The InChIKey is HQSGCRZYTJDTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N2OS/c26-19-2-3-20-23(16-19)33-22-4-1-18(25(27,28)29)15-21(22)24(20)17-5-7-30(8-6-17)9-10-31-11-13-32-14-12-31/h1-4,15-16H,5-14H2.
What are the key properties of 4-[2-[4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidin-1-yl]ethyl]morpholine?
4-[2-[4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidin-1-yl]ethyl]morpholine has a molecular weight of 478.56 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidin-1-yl]ethyl]morpholine is sourced from PubChem (CID 70527434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).