N-[(4-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine

C16H18FNO2S — CID 42919838

IUPACN-[(4-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine
SMILESCC(NCc1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H18FNO2S/c1-12(18-11-13-3-7-15(17)8-4-13)14-5-9-16(10-6-14)21(2,19)20/h3-10,12,18H,11H2,1-2H3
InChIKeyGMSNIYJXMABJJS-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.08
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine

N-[(4-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine (PubChem CID 42919838) has the molecular formula C16H18FNO2S and a molecular weight of 307.39 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine
PubChem CID42919838
Molecular FormulaC16H18FNO2S
Molecular Weight307.39 g/mol
Exact Mass307.10
IUPAC NameN-[(4-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine
SMILESCC(NCc1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H18FNO2S/c1-12(18-11-13-3-7-15(17)8-4-13)14-5-9-16(10-6-14)21(2,19)20/h3-10,12,18H,11H2,1-2H3
InChIKeyGMSNIYJXMABJJS-UHFFFAOYSA-N
XLogP3.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine (CID 42919838) is N-[(4-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine is CC(NCc1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine?
The InChIKey is GMSNIYJXMABJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2S/c1-12(18-11-13-3-7-15(17)8-4-13)14-5-9-16(10-6-14)21(2,19)20/h3-10,12,18H,11H2,1-2H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine?
N-[(4-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine has a molecular weight of 307.39 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine is sourced from PubChem (CID 42919838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).