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

C13H20FNO2S — CID 62514693

IUPAC2-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfonylbutan-1-amine
SMILESCNCC(CCS(C)(=O)=O)Cc1ccc(F)cc1
InChIInChI=1S/C13H20FNO2S/c1-15-10-12(7-8-18(2,16)17)9-11-3-5-13(14)6-4-11/h3-6,12,15H,7-10H2,1-2H3
InChIKeyOQDTUZWTJOOWKE-UHFFFAOYSA-N
MW273.37 g/mol
LogP1.64
Rot. Bonds7

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

2-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfonylbutan-1-amine (PubChem CID 62514693) has the molecular formula C13H20FNO2S and a molecular weight of 273.37 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfonylbutan-1-amine
PubChem CID62514693
Molecular FormulaC13H20FNO2S
Molecular Weight273.37 g/mol
Exact Mass273.12
IUPAC Name2-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfonylbutan-1-amine
SMILESCNCC(CCS(C)(=O)=O)Cc1ccc(F)cc1
InChIInChI=1S/C13H20FNO2S/c1-15-10-12(7-8-18(2,16)17)9-11-3-5-13(14)6-4-11/h3-6,12,15H,7-10H2,1-2H3
InChIKeyOQDTUZWTJOOWKE-UHFFFAOYSA-N
XLogP1.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfonylbutan-1-amine?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfonylbutan-1-amine (CID 62514693) is 2-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfonylbutan-1-amine?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfonylbutan-1-amine is CNCC(CCS(C)(=O)=O)Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfonylbutan-1-amine?
The InChIKey is OQDTUZWTJOOWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO2S/c1-15-10-12(7-8-18(2,16)17)9-11-3-5-13(14)6-4-11/h3-6,12,15H,7-10H2,1-2H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfonylbutan-1-amine?
2-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfonylbutan-1-amine has a molecular weight of 273.37 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 62514693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).