2-bromo-3,3,3-trifluoro-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine

C7H13BrF3NO2S — CID 79849483

IUPAC2-bromo-3,3,3-trifluoro-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine
SMILESCN(CCS(C)(=O)=O)CC(Br)C(F)(F)F
InChIInChI=1S/C7H13BrF3NO2S/c1-12(3-4-15(2,13)14)5-6(8)7(9,10)11/h6H,3-5H2,1-2H3
InChIKeySIVNLJQCXPWBFE-UHFFFAOYSA-N
MW312.15 g/mol
LogP1.29
Rot. Bonds5

About 2-bromo-3,3,3-trifluoro-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine

2-bromo-3,3,3-trifluoro-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine (PubChem CID 79849483) has the molecular formula C7H13BrF3NO2S and a molecular weight of 312.15 g/mol. Its IUPAC name is 2-bromo-3,3,3-trifluoro-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine.

Molecular Properties

Compound Name2-bromo-3,3,3-trifluoro-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine
PubChem CID79849483
Molecular FormulaC7H13BrF3NO2S
Molecular Weight312.15 g/mol
Exact Mass310.98
IUPAC Name2-bromo-3,3,3-trifluoro-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine
SMILESCN(CCS(C)(=O)=O)CC(Br)C(F)(F)F
InChIInChI=1S/C7H13BrF3NO2S/c1-12(3-4-15(2,13)14)5-6(8)7(9,10)11/h6H,3-5H2,1-2H3
InChIKeySIVNLJQCXPWBFE-UHFFFAOYSA-N
XLogP1.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,3,3-trifluoro-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine?
The IUPAC name of 2-bromo-3,3,3-trifluoro-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine (CID 79849483) is 2-bromo-3,3,3-trifluoro-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine.
What is the SMILES notation for 2-bromo-3,3,3-trifluoro-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine?
The canonical SMILES for 2-bromo-3,3,3-trifluoro-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine is CN(CCS(C)(=O)=O)CC(Br)C(F)(F)F.
What is the InChIKey of 2-bromo-3,3,3-trifluoro-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine?
The InChIKey is SIVNLJQCXPWBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrF3NO2S/c1-12(3-4-15(2,13)14)5-6(8)7(9,10)11/h6H,3-5H2,1-2H3.
What are the key properties of 2-bromo-3,3,3-trifluoro-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine?
2-bromo-3,3,3-trifluoro-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine has a molecular weight of 312.15 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,3,3-trifluoro-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine is sourced from PubChem (CID 79849483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).