1-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-2-yl]ethanamine

C13H17F3N2O2S — CID 63255176

IUPAC1-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-2-yl]ethanamine
SMILESCC(N)C1CCCCN1S(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H17F3N2O2S/c1-8(17)10-4-2-3-7-18(10)21(19,20)11-6-5-9(14)12(15)13(11)16/h5-6,8,10H,2-4,7,17H2,1H3
InChIKeyXZFBRKNVQAZSPF-UHFFFAOYSA-N
MW322.35 g/mol
LogP1.99
Rot. Bonds3

About 1-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-2-yl]ethanamine

1-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-2-yl]ethanamine (PubChem CID 63255176) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 1-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-2-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-2-yl]ethanamine
PubChem CID63255176
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name1-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-2-yl]ethanamine
SMILESCC(N)C1CCCCN1S(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H17F3N2O2S/c1-8(17)10-4-2-3-7-18(10)21(19,20)11-6-5-9(14)12(15)13(11)16/h5-6,8,10H,2-4,7,17H2,1H3
InChIKeyXZFBRKNVQAZSPF-UHFFFAOYSA-N
XLogP1.99
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2,3-difluorophenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965238
1-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965432
(1S)-1-[(2S)-1-(2-methylsulfonylphenyl)sulfonylpiperidin-2-yl]ethanamine
CID 124691045
(1S)-1-[(2S)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine
CID 124570360
1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine
CID 120762879
1-[1-(3-bromo-2-methylphenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965556
2-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-chlorobenzonitrile
CID 63255129
ethyl 1-(2,3,4-trifluorophenyl)sulfonylpiperidine-2-carboxylate
CID 47006020
(1R)-1-[(2S)-1-(4-methoxy-2-methylphenyl)sulfonylpiperidin-2-yl]ethanamine
CID 124688177
1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965451
5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorobenzonitrile;hydrochloride
CID 119965338
4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,5-difluorobenzonitrile;hydrochloride
CID 167767086

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-2-yl]ethanamine?
The IUPAC name of 1-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-2-yl]ethanamine (CID 63255176) is 1-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-2-yl]ethanamine.
What is the SMILES notation for 1-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-2-yl]ethanamine?
The canonical SMILES for 1-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-2-yl]ethanamine is CC(N)C1CCCCN1S(=O)(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of 1-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-2-yl]ethanamine?
The InChIKey is XZFBRKNVQAZSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-8(17)10-4-2-3-7-18(10)21(19,20)11-6-5-9(14)12(15)13(11)16/h5-6,8,10H,2-4,7,17H2,1H3.
What are the key properties of 1-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-2-yl]ethanamine?
1-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-2-yl]ethanamine has a molecular weight of 322.35 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-2-yl]ethanamine is sourced from PubChem (CID 63255176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).