2-[1-[(3E)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol

C24H25F4NOS — CID 5477380

IUPAC2-[1-[(3E)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol
SMILESOCCC1CCN(CC/C=C2\c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C24H25F4NOS/c25-18-4-5-20-19(2-1-10-29-11-7-16(8-12-29)9-13-30)21-14-17(24(26,27)28)3-6-22(21)31-23(20)15-18/h2-6,14-16,30H,1,7-13H2/b19-2+
InChIKeyCCUOZZURYIZOKX-FQJNFEMKSA-N
MW451.53 g/mol
LogP6.23
Rot. Bonds5

About 2-[1-[(3E)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol

2-[1-[(3E)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol (PubChem CID 5477380) has the molecular formula C24H25F4NOS and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-[1-[(3E)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[(3E)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol
PubChem CID5477380
Molecular FormulaC24H25F4NOS
Molecular Weight451.53 g/mol
Exact Mass451.16
IUPAC Name2-[1-[(3E)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol
SMILESOCCC1CCN(CC/C=C2\c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C24H25F4NOS/c25-18-4-5-20-19(2-1-10-29-11-7-16(8-12-29)9-13-30)21-14-17(24(26,27)28)3-6-22(21)31-23(20)15-18/h2-6,14-16,30H,1,7-13H2/b19-2+
InChIKeyCCUOZZURYIZOKX-FQJNFEMKSA-N
XLogP6.23
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[1-[(3E)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol with MolForge

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Related Compounds

Flupentixol
CID 5281881
Flupentixol Dihydrochloride
CID 5282483
Trans-flupenthixol
CID 5281878
cis-(Z)-Flupenthixol dihydrochloride
CID 10140115
2-[4-[3-[2-(Trifluoromethyl)-9-thioxanthenylidene]propyl]-1-piperazinyl]ethanol
CID 17012
cis-(Z)-Flupentixol Dihydrochloride
CID 17011
Teflutixol
CID 68751
Piperidine, 1-methyl-4-(2-(trifluoromethyl)-9H-thioxanthen-9-ylidene)-
CID 3039939
Piperidine, 4-(6-fluoro-2-(trifluoromethyl)-9H-thioxanthen-9-ylidene)-1-methyl-
CID 3056861
4-((4-(6-Fluoro-2-(trifluoromethyl)-9H-thioxanthen-9-ylidene)piperidin-1-yl)methyl)cyclohexan-1-ol
CID 3056863
cis-Piflutixol
CID 5311360
Flupentixol dihydrochloride, (E)-
CID 6506406

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3E)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol?
The IUPAC name of 2-[1-[(3E)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol (CID 5477380) is 2-[1-[(3E)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol.
What is the SMILES notation for 2-[1-[(3E)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol?
The canonical SMILES for 2-[1-[(3E)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol is OCCC1CCN(CC/C=C2\c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of 2-[1-[(3E)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol?
The InChIKey is CCUOZZURYIZOKX-FQJNFEMKSA-N. The full InChI is InChI=1S/C24H25F4NOS/c25-18-4-5-20-19(2-1-10-29-11-7-16(8-12-29)9-13-30)21-14-17(24(26,27)28)3-6-22(21)31-23(20)15-18/h2-6,14-16,30H,1,7-13H2/b19-2+.
What are the key properties of 2-[1-[(3E)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol?
2-[1-[(3E)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol has a molecular weight of 451.53 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3E)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol is sourced from PubChem (CID 5477380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).