4-[(4-amino-3-fluorophenyl)sulfanylmethyl]piperidin-4-ol

C12H17FN2OS — CID 81042269

IUPAC4-[(4-amino-3-fluorophenyl)sulfanylmethyl]piperidin-4-ol
SMILESNc1ccc(SCC2(O)CCNCC2)cc1F
InChIInChI=1S/C12H17FN2OS/c13-10-7-9(1-2-11(10)14)17-8-12(16)3-5-15-6-4-12/h1-2,7,15-16H,3-6,8,14H2
InChIKeyQNRXASRWCRURSQ-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.61
Rot. Bonds3

About 4-[(4-amino-3-fluorophenyl)sulfanylmethyl]piperidin-4-ol

4-[(4-amino-3-fluorophenyl)sulfanylmethyl]piperidin-4-ol (PubChem CID 81042269) has the molecular formula C12H17FN2OS and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-[(4-amino-3-fluorophenyl)sulfanylmethyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[(4-amino-3-fluorophenyl)sulfanylmethyl]piperidin-4-ol
PubChem CID81042269
Molecular FormulaC12H17FN2OS
Molecular Weight256.35 g/mol
Exact Mass256.10
IUPAC Name4-[(4-amino-3-fluorophenyl)sulfanylmethyl]piperidin-4-ol
SMILESNc1ccc(SCC2(O)CCNCC2)cc1F
InChIInChI=1S/C12H17FN2OS/c13-10-7-9(1-2-11(10)14)17-8-12(16)3-5-15-6-4-12/h1-2,7,15-16H,3-6,8,14H2
InChIKeyQNRXASRWCRURSQ-UHFFFAOYSA-N
XLogP1.61
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-3-fluorophenyl)sulfanylmethyl]piperidin-4-ol?
The IUPAC name of 4-[(4-amino-3-fluorophenyl)sulfanylmethyl]piperidin-4-ol (CID 81042269) is 4-[(4-amino-3-fluorophenyl)sulfanylmethyl]piperidin-4-ol.
What is the SMILES notation for 4-[(4-amino-3-fluorophenyl)sulfanylmethyl]piperidin-4-ol?
The canonical SMILES for 4-[(4-amino-3-fluorophenyl)sulfanylmethyl]piperidin-4-ol is Nc1ccc(SCC2(O)CCNCC2)cc1F.
What is the InChIKey of 4-[(4-amino-3-fluorophenyl)sulfanylmethyl]piperidin-4-ol?
The InChIKey is QNRXASRWCRURSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2OS/c13-10-7-9(1-2-11(10)14)17-8-12(16)3-5-15-6-4-12/h1-2,7,15-16H,3-6,8,14H2.
What are the key properties of 4-[(4-amino-3-fluorophenyl)sulfanylmethyl]piperidin-4-ol?
4-[(4-amino-3-fluorophenyl)sulfanylmethyl]piperidin-4-ol has a molecular weight of 256.35 g/mol, XLogP of 1.61, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-3-fluorophenyl)sulfanylmethyl]piperidin-4-ol is sourced from PubChem (CID 81042269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).