3-[1-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride

C14H20ClF3N2O3S — CID 119992838

IUPAC3-[1-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
SMILESCl.NCCCOC1CCN(S(=O)(=O)c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C14H19F3N2O3S.ClH/c15-12-8-11(9-13(16)14(12)17)23(20,21)19-5-2-10(3-6-19)22-7-1-4-18;/h8-10H,1-7,18H2;1H
InChIKeyIYWIFTXSMSZHMK-UHFFFAOYSA-N
MW388.84 g/mol
LogP2.04
Rot. Bonds6

About 3-[1-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride

3-[1-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride (PubChem CID 119992838) has the molecular formula C14H20ClF3N2O3S and a molecular weight of 388.84 g/mol. Its IUPAC name is 3-[1-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[1-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
PubChem CID119992838
Molecular FormulaC14H20ClF3N2O3S
Molecular Weight388.84 g/mol
Exact Mass388.08
IUPAC Name3-[1-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
SMILESCl.NCCCOC1CCN(S(=O)(=O)c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C14H19F3N2O3S.ClH/c15-12-8-11(9-13(16)14(12)17)23(20,21)19-5-2-10(3-6-19)22-7-1-4-18;/h8-10H,1-7,18H2;1H
InChIKeyIYWIFTXSMSZHMK-UHFFFAOYSA-N
XLogP2.04
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.84
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992630
3-[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 120712446
3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992755
3-[1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992881
3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992733
3-[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 120712427
3-[1-(3-ethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992847
[1-(3,4,5-trifluorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119972228
3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992789
3-[1-[3-(methoxymethyl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992775
3-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992794
2-[1-(4-amino-3-fluorophenyl)sulfonylpiperidin-4-yl]oxyethanol
CID 82846393

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride?
The IUPAC name of 3-[1-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride (CID 119992838) is 3-[1-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride.
What is the SMILES notation for 3-[1-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride?
The canonical SMILES for 3-[1-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride is Cl.NCCCOC1CCN(S(=O)(=O)c2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of 3-[1-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride?
The InChIKey is IYWIFTXSMSZHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O3S.ClH/c15-12-8-11(9-13(16)14(12)17)23(20,21)19-5-2-10(3-6-19)22-7-1-4-18;/h8-10H,1-7,18H2;1H.
What are the key properties of 3-[1-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride?
3-[1-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride has a molecular weight of 388.84 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride is sourced from PubChem (CID 119992838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).