N-(2-bromoethyl)-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)acetamide

C7H11BrF3NO3S — CID 107492515

IUPACN-(2-bromoethyl)-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCS(=O)(=O)CC(=O)N(CCBr)CC(F)(F)F
InChIInChI=1S/C7H11BrF3NO3S/c1-16(14,15)4-6(13)12(3-2-8)5-7(9,10)11/h2-5H2,1H3
InChIKeyCQCCKDAVJNSFHI-UHFFFAOYSA-N
MW326.13 g/mol
LogP0.82
Rot. Bonds5

About N-(2-bromoethyl)-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)acetamide

N-(2-bromoethyl)-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 107492515) has the molecular formula C7H11BrF3NO3S and a molecular weight of 326.13 g/mol. Its IUPAC name is N-(2-bromoethyl)-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID107492515
Molecular FormulaC7H11BrF3NO3S
Molecular Weight326.13 g/mol
Exact Mass324.96
IUPAC NameN-(2-bromoethyl)-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCS(=O)(=O)CC(=O)N(CCBr)CC(F)(F)F
InChIInChI=1S/C7H11BrF3NO3S/c1-16(14,15)4-6(13)12(3-2-8)5-7(9,10)11/h2-5H2,1H3
InChIKeyCQCCKDAVJNSFHI-UHFFFAOYSA-N
XLogP0.82
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.13
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-N-methyl-2-methylsulfonylacetamide
CID 80659141
N-(2-bromoethyl)-4,4,4-trifluoro-N-(2,2,2-trifluoroethyl)butanamide
CID 107492593
N-(2-bromoethyl)-2,2-dimethyl-N-(2,2,2-trifluoroethyl)propanamide
CID 107492479
N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)heptanamide
CID 107492554
N-(2-bromoethyl)-2-ethyl-N-(2,2,2-trifluoroethyl)butanamide
CID 107492651
N-(2-bromoethyl)-2-(3,4-dichlorophenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 107492483
N-(2-bromoethyl)-2-(3-chlorophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 107492685
2-amino-4-methylsulfonyl-N-propyl-N-(2,2,2-trifluoroethyl)butanamide
CID 60944737
N-(2-bromoethyl)-2-methyl-2-phenyl-N-(2,2,2-trifluoroethyl)propanamide
CID 107492581
N-(2-methylpropyl)-2-(2-methylpropylsulfonyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 78882883
N-(2-bromoethyl)-2-fluoro-6-hydroxy-N-(2,2,2-trifluoroethyl)benzamide
CID 107492451
N-(2-bromoethyl)-2-(2-chloro-6-fluorophenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 107492455

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of N-(2-bromoethyl)-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)acetamide (CID 107492515) is N-(2-bromoethyl)-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for N-(2-bromoethyl)-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for N-(2-bromoethyl)-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)acetamide is CS(=O)(=O)CC(=O)N(CCBr)CC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is CQCCKDAVJNSFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrF3NO3S/c1-16(14,15)4-6(13)12(3-2-8)5-7(9,10)11/h2-5H2,1H3.
What are the key properties of N-(2-bromoethyl)-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)acetamide?
N-(2-bromoethyl)-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 326.13 g/mol, XLogP of 0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 107492515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).