1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylsulfonylpropan-1-amine

C11H13BrF3NO2S — CID 115848231

IUPAC1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCC(N)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C11H13BrF3NO2S/c1-19(17,18)5-4-10(16)7-2-3-9(12)8(6-7)11(13,14)15/h2-3,6,10H,4-5,16H2,1H3
InChIKeyTYNDGSHLUMSSEM-UHFFFAOYSA-N
MW360.20 g/mol
LogP2.90
Rot. Bonds4

About 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylsulfonylpropan-1-amine

1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylsulfonylpropan-1-amine (PubChem CID 115848231) has the molecular formula C11H13BrF3NO2S and a molecular weight of 360.20 g/mol. Its IUPAC name is 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound Name1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylsulfonylpropan-1-amine
PubChem CID115848231
Molecular FormulaC11H13BrF3NO2S
Molecular Weight360.20 g/mol
Exact Mass358.98
IUPAC Name1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCC(N)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C11H13BrF3NO2S/c1-19(17,18)5-4-10(16)7-2-3-9(12)8(6-7)11(13,14)15/h2-3,6,10H,4-5,16H2,1H3
InChIKeyTYNDGSHLUMSSEM-UHFFFAOYSA-N
XLogP2.90
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylsulfonylpropan-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

Related Compounds

1-[4-bromo-3-(trifluoromethyl)phenyl]butan-1-amine
CID 114982015
1-[4-bromo-3-(trifluoromethyl)phenyl]heptan-1-amine
CID 115833310
1-(4-bromo-3-fluorophenyl)-4-methylsulfonylbutan-1-amine
CID 115821022
1-[4-bromo-3-(trifluoromethyl)phenyl]-2-propan-2-yloxyethanamine
CID 105013086
3-methylsulfonyl-1-naphthalen-2-ylpropan-1-amine
CID 62716916
1-(6-bromonaphthalen-2-yl)-4-methylsulfonylbutan-1-amine
CID 115821025
1-(4-methylphenyl)-3-methylsulfonylpropan-1-amine
CID 62608341
1-(2-bromo-5-methylphenyl)-3-methylsulfonylpropan-1-amine
CID 115848720
N-[4-bromo-3-(trifluoromethyl)phenyl]methanesulfonamide
CID 3734435
1-[4-bromo-3-(trifluoromethyl)phenyl]propan-1-ol
CID 115787663
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-amine
CID 105004541
1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-amine
CID 77277521

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylsulfonylpropan-1-amine?
The IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylsulfonylpropan-1-amine (CID 115848231) is 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylsulfonylpropan-1-amine?
The canonical SMILES for 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylsulfonylpropan-1-amine is CS(=O)(=O)CCC(N)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylsulfonylpropan-1-amine?
The InChIKey is TYNDGSHLUMSSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO2S/c1-19(17,18)5-4-10(16)7-2-3-9(12)8(6-7)11(13,14)15/h2-3,6,10H,4-5,16H2,1H3.
What are the key properties of 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylsulfonylpropan-1-amine?
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylsulfonylpropan-1-amine has a molecular weight of 360.20 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 115848231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).