3-[1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]oxypropan-1-amine

C16H25FN2OS — CID 79736370

IUPAC3-[1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]oxypropan-1-amine
SMILESNCCCOC1CCN(CCSc2ccc(F)cc2)CC1
InChIInChI=1S/C16H25FN2OS/c17-14-2-4-16(5-3-14)21-13-11-19-9-6-15(7-10-19)20-12-1-8-18/h2-5,15H,1,6-13,18H2
InChIKeyKTPHUVLHBBPONT-UHFFFAOYSA-N
MW312.45 g/mol
LogP2.75
Rot. Bonds8

About 3-[1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]oxypropan-1-amine

3-[1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]oxypropan-1-amine (PubChem CID 79736370) has the molecular formula C16H25FN2OS and a molecular weight of 312.45 g/mol. Its IUPAC name is 3-[1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]oxypropan-1-amine.

Molecular Properties

Compound Name3-[1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]oxypropan-1-amine
PubChem CID79736370
Molecular FormulaC16H25FN2OS
Molecular Weight312.45 g/mol
Exact Mass312.17
IUPAC Name3-[1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]oxypropan-1-amine
SMILESNCCCOC1CCN(CCSc2ccc(F)cc2)CC1
InChIInChI=1S/C16H25FN2OS/c17-14-2-4-16(5-3-14)21-13-11-19-9-6-15(7-10-19)20-12-1-8-18/h2-5,15H,1,6-13,18H2
InChIKeyKTPHUVLHBBPONT-UHFFFAOYSA-N
XLogP2.75
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-fluorophenyl)sulfanylethyl]-4-phenylmethoxypiperidine
CID 112804427
1-[2-[4-(3-aminopropoxy)piperidin-1-yl]ethyl]pyridin-2-one
CID 82906952
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one
CID 119662797
3-[4-(3-aminopropoxy)piperidin-1-yl]propan-1-ol
CID 79735052
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 119661488
3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 114851329
3-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 79732606
3-[1-(3-ethoxypropyl)piperidin-4-yl]oxypropan-1-amine
CID 79736553
[4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-fluorophenyl)cyclopropyl]methanone;hydrochloride
CID 119664552
1-[2-(4-fluorophenyl)sulfanylethyl]-N-methylpiperidin-3-amine
CID 62545645
3-[1-[(4-fluoro-3-methylphenyl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 79732218
2-[1-[3-amino-3-(4-fluorophenyl)propyl]piperidin-4-yl]oxyethanol
CID 82685405

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]oxypropan-1-amine?
The IUPAC name of 3-[1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]oxypropan-1-amine (CID 79736370) is 3-[1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]oxypropan-1-amine.
What is the SMILES notation for 3-[1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]oxypropan-1-amine?
The canonical SMILES for 3-[1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]oxypropan-1-amine is NCCCOC1CCN(CCSc2ccc(F)cc2)CC1.
What is the InChIKey of 3-[1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]oxypropan-1-amine?
The InChIKey is KTPHUVLHBBPONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2OS/c17-14-2-4-16(5-3-14)21-13-11-19-9-6-15(7-10-19)20-12-1-8-18/h2-5,15H,1,6-13,18H2.
What are the key properties of 3-[1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]oxypropan-1-amine?
3-[1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]oxypropan-1-amine has a molecular weight of 312.45 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]oxypropan-1-amine is sourced from PubChem (CID 79736370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).