1-(2,2,3-trifluoro-1-hydroxy-7-sulfanyl-1,3-dihydroinden-4-yl)piperidin-3-ol

C14H16F3NO2S — CID 145153687

IUPAC1-(2,2,3-trifluoro-1-hydroxy-7-sulfanyl-1,3-dihydroinden-4-yl)piperidin-3-ol
SMILESOC1CCCN(c2ccc(S)c3c2C(F)C(F)(F)C3O)C1
InChIInChI=1S/C14H16F3NO2S/c15-12-10-8(18-5-1-2-7(19)6-18)3-4-9(21)11(10)13(20)14(12,16)17/h3-4,7,12-13,19-21H,1-2,5-6H2
InChIKeyCPUCDDZKXZZGRL-UHFFFAOYSA-N
MW319.35 g/mol
LogP2.63
Rot. Bonds1

About 1-(2,2,3-trifluoro-1-hydroxy-7-sulfanyl-1,3-dihydroinden-4-yl)piperidin-3-ol

1-(2,2,3-trifluoro-1-hydroxy-7-sulfanyl-1,3-dihydroinden-4-yl)piperidin-3-ol (PubChem CID 145153687) has the molecular formula C14H16F3NO2S and a molecular weight of 319.35 g/mol. Its IUPAC name is 1-(2,2,3-trifluoro-1-hydroxy-7-sulfanyl-1,3-dihydroinden-4-yl)piperidin-3-ol.

Molecular Properties

Compound Name1-(2,2,3-trifluoro-1-hydroxy-7-sulfanyl-1,3-dihydroinden-4-yl)piperidin-3-ol
PubChem CID145153687
Molecular FormulaC14H16F3NO2S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name1-(2,2,3-trifluoro-1-hydroxy-7-sulfanyl-1,3-dihydroinden-4-yl)piperidin-3-ol
SMILESOC1CCCN(c2ccc(S)c3c2C(F)C(F)(F)C3O)C1
InChIInChI=1S/C14H16F3NO2S/c15-12-10-8(18-5-1-2-7(19)6-18)3-4-9(21)11(10)13(20)14(12,16)17/h3-4,7,12-13,19-21H,1-2,5-6H2
InChIKeyCPUCDDZKXZZGRL-UHFFFAOYSA-N
XLogP2.63
TPSA43.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,3-trifluoro-1-hydroxy-7-sulfanyl-1,3-dihydroinden-4-yl)piperidin-3-ol?
The IUPAC name of 1-(2,2,3-trifluoro-1-hydroxy-7-sulfanyl-1,3-dihydroinden-4-yl)piperidin-3-ol (CID 145153687) is 1-(2,2,3-trifluoro-1-hydroxy-7-sulfanyl-1,3-dihydroinden-4-yl)piperidin-3-ol.
What is the SMILES notation for 1-(2,2,3-trifluoro-1-hydroxy-7-sulfanyl-1,3-dihydroinden-4-yl)piperidin-3-ol?
The canonical SMILES for 1-(2,2,3-trifluoro-1-hydroxy-7-sulfanyl-1,3-dihydroinden-4-yl)piperidin-3-ol is OC1CCCN(c2ccc(S)c3c2C(F)C(F)(F)C3O)C1.
What is the InChIKey of 1-(2,2,3-trifluoro-1-hydroxy-7-sulfanyl-1,3-dihydroinden-4-yl)piperidin-3-ol?
The InChIKey is CPUCDDZKXZZGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2S/c15-12-10-8(18-5-1-2-7(19)6-18)3-4-9(21)11(10)13(20)14(12,16)17/h3-4,7,12-13,19-21H,1-2,5-6H2.
What are the key properties of 1-(2,2,3-trifluoro-1-hydroxy-7-sulfanyl-1,3-dihydroinden-4-yl)piperidin-3-ol?
1-(2,2,3-trifluoro-1-hydroxy-7-sulfanyl-1,3-dihydroinden-4-yl)piperidin-3-ol has a molecular weight of 319.35 g/mol, XLogP of 2.63, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3-trifluoro-1-hydroxy-7-sulfanyl-1,3-dihydroinden-4-yl)piperidin-3-ol is sourced from PubChem (CID 145153687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).