N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine

C11H15BrFNO2S — CID 54905810

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCCNCc1ccc(F)c(Br)c1
InChIInChI=1S/C11H15BrFNO2S/c1-17(15,16)6-2-5-14-8-9-3-4-11(13)10(12)7-9/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyBURLGGZIRIYRDH-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.11
Rot. Bonds6

About N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine

N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine (PubChem CID 54905810) has the molecular formula C11H15BrFNO2S and a molecular weight of 324.22 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
PubChem CID54905810
Molecular FormulaC11H15BrFNO2S
Molecular Weight324.22 g/mol
Exact Mass323.00
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCCNCc1ccc(F)c(Br)c1
InChIInChI=1S/C11H15BrFNO2S/c1-17(15,16)6-2-5-14-8-9-3-4-11(13)10(12)7-9/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyBURLGGZIRIYRDH-UHFFFAOYSA-N
XLogP2.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine (CID 54905810) is N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine is CS(=O)(=O)CCCNCc1ccc(F)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine?
The InChIKey is BURLGGZIRIYRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFNO2S/c1-17(15,16)6-2-5-14-8-9-3-4-11(13)10(12)7-9/h3-4,7,14H,2,5-6,8H2,1H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine?
N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine has a molecular weight of 324.22 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 54905810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).