4-[3-(fluoromethylsulfonyl)-5-methylphenyl]butan-1-amine

C12H18FNO2S — CID 66581745

IUPAC4-[3-(fluoromethylsulfonyl)-5-methylphenyl]butan-1-amine
SMILESCc1cc(CCCCN)cc(S(=O)(=O)CF)c1
InChIInChI=1S/C12H18FNO2S/c1-10-6-11(4-2-3-5-14)8-12(7-10)17(15,16)9-13/h6-8H,2-5,9,14H2,1H3
InChIKeyAOKUFZINIOMSCJ-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.98
Rot. Bonds6

About 4-[3-(fluoromethylsulfonyl)-5-methylphenyl]butan-1-amine

4-[3-(fluoromethylsulfonyl)-5-methylphenyl]butan-1-amine (PubChem CID 66581745) has the molecular formula C12H18FNO2S and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-[3-(fluoromethylsulfonyl)-5-methylphenyl]butan-1-amine.

Molecular Properties

Compound Name4-[3-(fluoromethylsulfonyl)-5-methylphenyl]butan-1-amine
PubChem CID66581745
Molecular FormulaC12H18FNO2S
Molecular Weight259.35 g/mol
Exact Mass259.10
IUPAC Name4-[3-(fluoromethylsulfonyl)-5-methylphenyl]butan-1-amine
SMILESCc1cc(CCCCN)cc(S(=O)(=O)CF)c1
InChIInChI=1S/C12H18FNO2S/c1-10-6-11(4-2-3-5-14)8-12(7-10)17(15,16)9-13/h6-8H,2-5,9,14H2,1H3
InChIKeyAOKUFZINIOMSCJ-UHFFFAOYSA-N
XLogP1.98
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-(fluoromethylsulfonyl)-5-methylphenyl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(fluoromethylsulfonyl)-5-methylphenyl]butan-1-amine?
The IUPAC name of 4-[3-(fluoromethylsulfonyl)-5-methylphenyl]butan-1-amine (CID 66581745) is 4-[3-(fluoromethylsulfonyl)-5-methylphenyl]butan-1-amine.
What is the SMILES notation for 4-[3-(fluoromethylsulfonyl)-5-methylphenyl]butan-1-amine?
The canonical SMILES for 4-[3-(fluoromethylsulfonyl)-5-methylphenyl]butan-1-amine is Cc1cc(CCCCN)cc(S(=O)(=O)CF)c1.
What is the InChIKey of 4-[3-(fluoromethylsulfonyl)-5-methylphenyl]butan-1-amine?
The InChIKey is AOKUFZINIOMSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2S/c1-10-6-11(4-2-3-5-14)8-12(7-10)17(15,16)9-13/h6-8H,2-5,9,14H2,1H3.
What are the key properties of 4-[3-(fluoromethylsulfonyl)-5-methylphenyl]butan-1-amine?
4-[3-(fluoromethylsulfonyl)-5-methylphenyl]butan-1-amine has a molecular weight of 259.35 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(fluoromethylsulfonyl)-5-methylphenyl]butan-1-amine is sourced from PubChem (CID 66581745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).