N-[(2-bromo-4-fluorophenyl)methyl]-1-methylsulfonylpiperidin-4-amine

C13H18BrFN2O2S — CID 43628921

IUPACN-[(2-bromo-4-fluorophenyl)methyl]-1-methylsulfonylpiperidin-4-amine
SMILESCS(=O)(=O)N1CCC(NCc2ccc(F)cc2Br)CC1
InChIInChI=1S/C13H18BrFN2O2S/c1-20(18,19)17-6-4-12(5-7-17)16-9-10-2-3-11(15)8-13(10)14/h2-3,8,12,16H,4-7,9H2,1H3
InChIKeyLFOHYGPMJDWILH-UHFFFAOYSA-N
MW365.27 g/mol
LogP2.10
Rot. Bonds4

About N-[(2-bromo-4-fluorophenyl)methyl]-1-methylsulfonylpiperidin-4-amine

N-[(2-bromo-4-fluorophenyl)methyl]-1-methylsulfonylpiperidin-4-amine (PubChem CID 43628921) has the molecular formula C13H18BrFN2O2S and a molecular weight of 365.27 g/mol. Its IUPAC name is N-[(2-bromo-4-fluorophenyl)methyl]-1-methylsulfonylpiperidin-4-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-fluorophenyl)methyl]-1-methylsulfonylpiperidin-4-amine
PubChem CID43628921
Molecular FormulaC13H18BrFN2O2S
Molecular Weight365.27 g/mol
Exact Mass364.03
IUPAC NameN-[(2-bromo-4-fluorophenyl)methyl]-1-methylsulfonylpiperidin-4-amine
SMILESCS(=O)(=O)N1CCC(NCc2ccc(F)cc2Br)CC1
InChIInChI=1S/C13H18BrFN2O2S/c1-20(18,19)17-6-4-12(5-7-17)16-9-10-2-3-11(15)8-13(10)14/h2-3,8,12,16H,4-7,9H2,1H3
InChIKeyLFOHYGPMJDWILH-UHFFFAOYSA-N
XLogP2.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-1-methylsulfonylpiperidin-4-amine?
The IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-1-methylsulfonylpiperidin-4-amine (CID 43628921) is N-[(2-bromo-4-fluorophenyl)methyl]-1-methylsulfonylpiperidin-4-amine.
What is the SMILES notation for N-[(2-bromo-4-fluorophenyl)methyl]-1-methylsulfonylpiperidin-4-amine?
The canonical SMILES for N-[(2-bromo-4-fluorophenyl)methyl]-1-methylsulfonylpiperidin-4-amine is CS(=O)(=O)N1CCC(NCc2ccc(F)cc2Br)CC1.
What is the InChIKey of N-[(2-bromo-4-fluorophenyl)methyl]-1-methylsulfonylpiperidin-4-amine?
The InChIKey is LFOHYGPMJDWILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O2S/c1-20(18,19)17-6-4-12(5-7-17)16-9-10-2-3-11(15)8-13(10)14/h2-3,8,12,16H,4-7,9H2,1H3.
What are the key properties of N-[(2-bromo-4-fluorophenyl)methyl]-1-methylsulfonylpiperidin-4-amine?
N-[(2-bromo-4-fluorophenyl)methyl]-1-methylsulfonylpiperidin-4-amine has a molecular weight of 365.27 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-fluorophenyl)methyl]-1-methylsulfonylpiperidin-4-amine is sourced from PubChem (CID 43628921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).