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

C24H26ClF4NOS — CID 20840341

IUPAC2-[1-[(3Z)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol;hydrochloride
SMILESCl.OCCC1CCN(CC/C=C2/c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C24H25F4NOS.ClH/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;1H/b19-2-;
InChIKeyNAPIVRWXCRDUBI-YNZNYVPVSA-N
MW487.99 g/mol
LogP6.65
Rot. Bonds5

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

2-[1-[(3Z)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol;hydrochloride (PubChem CID 20840341) has the molecular formula C24H26ClF4NOS and a molecular weight of 487.99 g/mol. Its IUPAC name is 2-[1-[(3Z)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[1-[(3Z)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol;hydrochloride
PubChem CID20840341
Molecular FormulaC24H26ClF4NOS
Molecular Weight487.99 g/mol
Exact Mass487.14
IUPAC Name2-[1-[(3Z)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol;hydrochloride
SMILESCl.OCCC1CCN(CC/C=C2/c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C24H25F4NOS.ClH/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;1H/b19-2-;
InChIKeyNAPIVRWXCRDUBI-YNZNYVPVSA-N
XLogP6.65
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.99
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[1-[(3Z)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol;hydrochloride?
The IUPAC name of 2-[1-[(3Z)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol;hydrochloride (CID 20840341) is 2-[1-[(3Z)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol;hydrochloride.
What is the SMILES notation for 2-[1-[(3Z)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol;hydrochloride?
The canonical SMILES for 2-[1-[(3Z)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol;hydrochloride is Cl.OCCC1CCN(CC/C=C2/c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of 2-[1-[(3Z)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol;hydrochloride?
The InChIKey is NAPIVRWXCRDUBI-YNZNYVPVSA-N. The full InChI is InChI=1S/C24H25F4NOS.ClH/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;1H/b19-2-;.
What are the key properties of 2-[1-[(3Z)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol;hydrochloride?
2-[1-[(3Z)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol;hydrochloride has a molecular weight of 487.99 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3Z)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol;hydrochloride is sourced from PubChem (CID 20840341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).