1-bromo-N-[2-methyl-5-(trifluoromethyl)phenyl]methanesulfonamide

C9H9BrF3NO2S — CID 83086802

IUPAC1-bromo-N-[2-methyl-5-(trifluoromethyl)phenyl]methanesulfonamide
SMILESCc1ccc(C(F)(F)F)cc1NS(=O)(=O)CBr
InChIInChI=1S/C9H9BrF3NO2S/c1-6-2-3-7(9(11,12)13)4-8(6)14-17(15,16)5-10/h2-4,14H,5H2,1H3
InChIKeyQKKMUXRWVUTIRQ-UHFFFAOYSA-N
MW332.14 g/mol
LogP3.11
Rot. Bonds3

About 1-bromo-N-[2-methyl-5-(trifluoromethyl)phenyl]methanesulfonamide

1-bromo-N-[2-methyl-5-(trifluoromethyl)phenyl]methanesulfonamide (PubChem CID 83086802) has the molecular formula C9H9BrF3NO2S and a molecular weight of 332.14 g/mol. Its IUPAC name is 1-bromo-N-[2-methyl-5-(trifluoromethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-[2-methyl-5-(trifluoromethyl)phenyl]methanesulfonamide
PubChem CID83086802
Molecular FormulaC9H9BrF3NO2S
Molecular Weight332.14 g/mol
Exact Mass330.95
IUPAC Name1-bromo-N-[2-methyl-5-(trifluoromethyl)phenyl]methanesulfonamide
SMILESCc1ccc(C(F)(F)F)cc1NS(=O)(=O)CBr
InChIInChI=1S/C9H9BrF3NO2S/c1-6-2-3-7(9(11,12)13)4-8(6)14-17(15,16)5-10/h2-4,14H,5H2,1H3
InChIKeyQKKMUXRWVUTIRQ-UHFFFAOYSA-N
XLogP3.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-bromo-N-[2-methyl-5-(trifluoromethyl)phenyl]methanesulfonamide?
The IUPAC name of 1-bromo-N-[2-methyl-5-(trifluoromethyl)phenyl]methanesulfonamide (CID 83086802) is 1-bromo-N-[2-methyl-5-(trifluoromethyl)phenyl]methanesulfonamide.
What is the SMILES notation for 1-bromo-N-[2-methyl-5-(trifluoromethyl)phenyl]methanesulfonamide?
The canonical SMILES for 1-bromo-N-[2-methyl-5-(trifluoromethyl)phenyl]methanesulfonamide is Cc1ccc(C(F)(F)F)cc1NS(=O)(=O)CBr.
What is the InChIKey of 1-bromo-N-[2-methyl-5-(trifluoromethyl)phenyl]methanesulfonamide?
The InChIKey is QKKMUXRWVUTIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO2S/c1-6-2-3-7(9(11,12)13)4-8(6)14-17(15,16)5-10/h2-4,14H,5H2,1H3.
What are the key properties of 1-bromo-N-[2-methyl-5-(trifluoromethyl)phenyl]methanesulfonamide?
1-bromo-N-[2-methyl-5-(trifluoromethyl)phenyl]methanesulfonamide has a molecular weight of 332.14 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[2-methyl-5-(trifluoromethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 83086802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).