1-(3-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine

C15H23FN2O2S — CID 79610680

IUPAC1-(3-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
SMILESCC(NCC1CCCN(S(C)(=O)=O)C1)c1cccc(F)c1
InChIInChI=1S/C15H23FN2O2S/c1-12(14-6-3-7-15(16)9-14)17-10-13-5-4-8-18(11-13)21(2,19)20/h3,6-7,9,12-13,17H,4-5,8,10-11H2,1-2H3
InChIKeyBDHLLWBTLMOEDO-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.15
Rot. Bonds5

About 1-(3-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine

1-(3-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine (PubChem CID 79610680) has the molecular formula C15H23FN2O2S and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(3-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
PubChem CID79610680
Molecular FormulaC15H23FN2O2S
Molecular Weight314.43 g/mol
Exact Mass314.15
IUPAC Name1-(3-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
SMILESCC(NCC1CCCN(S(C)(=O)=O)C1)c1cccc(F)c1
InChIInChI=1S/C15H23FN2O2S/c1-12(14-6-3-7-15(16)9-14)17-10-13-5-4-8-18(11-13)21(2,19)20/h3,6-7,9,12-13,17H,4-5,8,10-11H2,1-2H3
InChIKeyBDHLLWBTLMOEDO-UHFFFAOYSA-N
XLogP2.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-chloro-2-(3-fluorophenyl)propyl]-1-methylsulfonylpiperidine
CID 79620402
(3R,4R)-3-ethyl-N-[(1R)-1-(3-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine
CID 124859555
1-(3-fluorophenyl)-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]urea
CID 95154909
(1S)-1-(3-fluorophenyl)-N-[(1-methylpiperidin-4-yl)methyl]ethanamine
CID 81365320
(1R)-1-(3-fluorophenyl)-N-[(4-methylcyclohexyl)methyl]ethanamine
CID 81369388
N-[[1-[1-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]methyl]propan-2-amine
CID 62512457
(1S)-1-(3-fluorophenyl)-N-(piperidin-4-ylmethyl)ethanamine
CID 81364808
1-cyclopentyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
CID 79609473
1-(3-fluorophenyl)-N-(oxan-4-ylmethyl)ethanamine
CID 62386409
3-fluoro-2-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79612603
1-methylsulfinyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-2-amine
CID 113486455
2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propane-1,3-diol
CID 79609730

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine?
The IUPAC name of 1-(3-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine (CID 79610680) is 1-(3-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine.
What is the SMILES notation for 1-(3-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine?
The canonical SMILES for 1-(3-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine is CC(NCC1CCCN(S(C)(=O)=O)C1)c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine?
The InChIKey is BDHLLWBTLMOEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O2S/c1-12(14-6-3-7-15(16)9-14)17-10-13-5-4-8-18(11-13)21(2,19)20/h3,6-7,9,12-13,17H,4-5,8,10-11H2,1-2H3.
What are the key properties of 1-(3-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine?
1-(3-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine has a molecular weight of 314.43 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine is sourced from PubChem (CID 79610680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).