3-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine

C15H21F3N2O4S — CID 119992802

IUPAC3-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine
SMILESNCCCOC1CCN(S(=O)(=O)c2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C15H21F3N2O4S/c16-15(17,18)24-13-4-1-2-5-14(13)25(21,22)20-9-6-12(7-10-20)23-11-3-8-19/h1-2,4-5,12H,3,6-11,19H2
InChIKeyKITCPWJCRQGRDT-UHFFFAOYSA-N
MW382.40 g/mol
LogP2.10
Rot. Bonds7

About 3-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine

3-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine (PubChem CID 119992802) has the molecular formula C15H21F3N2O4S and a molecular weight of 382.40 g/mol. Its IUPAC name is 3-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine.

Molecular Properties

Compound Name3-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine
PubChem CID119992802
Molecular FormulaC15H21F3N2O4S
Molecular Weight382.40 g/mol
Exact Mass382.12
IUPAC Name3-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine
SMILESNCCCOC1CCN(S(=O)(=O)c2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C15H21F3N2O4S/c16-15(17,18)24-13-4-1-2-5-14(13)25(21,22)20-9-6-12(7-10-20)23-11-3-8-19/h1-2,4-5,12H,3,6-11,19H2
InChIKeyKITCPWJCRQGRDT-UHFFFAOYSA-N
XLogP2.10
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992794
3-[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 120712427
3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992755
(3R)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962804
methyl 2-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-6-fluorobenzoate;hydrochloride
CID 119992911
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119663869
7-phenyl-4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane
CID 73169058
N-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 31109375
3-[1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992881
3-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992677
(3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 125118541
3-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992878

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine?
The IUPAC name of 3-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine (CID 119992802) is 3-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine.
What is the SMILES notation for 3-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine?
The canonical SMILES for 3-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine is NCCCOC1CCN(S(=O)(=O)c2ccccc2OC(F)(F)F)CC1.
What is the InChIKey of 3-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine?
The InChIKey is KITCPWJCRQGRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O4S/c16-15(17,18)24-13-4-1-2-5-14(13)25(21,22)20-9-6-12(7-10-20)23-11-3-8-19/h1-2,4-5,12H,3,6-11,19H2.
What are the key properties of 3-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine?
3-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine has a molecular weight of 382.40 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine is sourced from PubChem (CID 119992802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).