1-(3-chloro-4-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine

C14H20ClFN2O2S — CID 79612155

IUPAC1-(3-chloro-4-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
SMILESCS(=O)(=O)N1CCCC(CC(N)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C14H20ClFN2O2S/c1-21(19,20)18-6-2-3-10(9-18)7-14(17)11-4-5-13(16)12(15)8-11/h4-5,8,10,14H,2-3,6-7,9,17H2,1H3
InChIKeyWITDFZNPDFZTHH-UHFFFAOYSA-N
MW334.84 g/mol
LogP2.54
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine

1-(3-chloro-4-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine (PubChem CID 79612155) has the molecular formula C14H20ClFN2O2S and a molecular weight of 334.84 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
PubChem CID79612155
Molecular FormulaC14H20ClFN2O2S
Molecular Weight334.84 g/mol
Exact Mass334.09
IUPAC Name1-(3-chloro-4-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
SMILESCS(=O)(=O)N1CCCC(CC(N)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C14H20ClFN2O2S/c1-21(19,20)18-6-2-3-10(9-18)7-14(17)11-4-5-13(16)12(15)8-11/h4-5,8,10,14H,2-3,6-7,9,17H2,1H3
InChIKeyWITDFZNPDFZTHH-UHFFFAOYSA-N
XLogP2.54
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.84
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-difluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 79612441
1-(2,5-dichlorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 105011096
1-(2-chloro-6-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 105011071
2-(1-methylsulfonylpiperidin-3-yl)-1-phenylethanamine
CID 79610284
2-(4-fluorophenyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-1-ol
CID 79620266
1-(3,5-dichlorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol
CID 79609528
2-(3-chlorophenyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-1-amine
CID 79619905
1-(3-bromo-4-chlorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol
CID 115566596
2-(1-methylsulfonylpiperidin-3-yl)-1-pyrimidin-2-ylethanamine
CID 79610285
1-(2-ethylphenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 105011134
1-(5-bromofuran-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 105011114
3-[3-chloro-2-(3-chlorophenyl)propyl]-1-methylsulfonylpiperidine
CID 79620403

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine (CID 79612155) is 1-(3-chloro-4-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine is CS(=O)(=O)N1CCCC(CC(N)c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine?
The InChIKey is WITDFZNPDFZTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2O2S/c1-21(19,20)18-6-2-3-10(9-18)7-14(17)11-4-5-13(16)12(15)8-11/h4-5,8,10,14H,2-3,6-7,9,17H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine?
1-(3-chloro-4-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine has a molecular weight of 334.84 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine is sourced from PubChem (CID 79612155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).