1-bromo-N-[4-(2,2,2-trifluoroethoxy)phenyl]methanesulfonamide

C9H9BrF3NO3S — CID 83084147

IUPAC1-bromo-N-[4-(2,2,2-trifluoroethoxy)phenyl]methanesulfonamide
SMILESO=S(=O)(CBr)Nc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C9H9BrF3NO3S/c10-6-18(15,16)14-7-1-3-8(4-2-7)17-5-9(11,12)13/h1-4,14H,5-6H2
InChIKeyYEAYZQZPKVSLBY-UHFFFAOYSA-N
MW348.14 g/mol
LogP2.72
Rot. Bonds5

About 1-bromo-N-[4-(2,2,2-trifluoroethoxy)phenyl]methanesulfonamide

1-bromo-N-[4-(2,2,2-trifluoroethoxy)phenyl]methanesulfonamide (PubChem CID 83084147) has the molecular formula C9H9BrF3NO3S and a molecular weight of 348.14 g/mol. Its IUPAC name is 1-bromo-N-[4-(2,2,2-trifluoroethoxy)phenyl]methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-[4-(2,2,2-trifluoroethoxy)phenyl]methanesulfonamide
PubChem CID83084147
Molecular FormulaC9H9BrF3NO3S
Molecular Weight348.14 g/mol
Exact Mass346.94
IUPAC Name1-bromo-N-[4-(2,2,2-trifluoroethoxy)phenyl]methanesulfonamide
SMILESO=S(=O)(CBr)Nc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C9H9BrF3NO3S/c10-6-18(15,16)14-7-1-3-8(4-2-7)17-5-9(11,12)13/h1-4,14H,5-6H2
InChIKeyYEAYZQZPKVSLBY-UHFFFAOYSA-N
XLogP2.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.14
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-N-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 83093168
1-bromo-N-(4-methoxyphenyl)methanesulfonamide
CID 83093726
acetylene;1,4-bis(2,2,2-trifluoroethoxy)benzene;ethane
CID 143388365
1-fluorosulfonyloxy-4-(2,2,2-trifluoroethoxy)benzene
CID 146049120
2-(4-fluorophenoxy)-N-[4-(trifluoromethyl)phenyl]ethanesulfonamide
CID 90518572
N-propan-2-yl-4-(2,2,2-trifluoroethoxy)aniline
CID 43425654
1-bromo-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 83092690
sulfuryl dichloride;2,2,2-trifluoroethoxybenzene
CID 87396424
1-(2-bromoethyl)-4-(2,2,2-trifluoroethoxy)benzene
CID 67763209
N-cyclopropyl-4-(2,2,2-trifluoroethoxy)aniline
CID 103438948
2-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 55257440
N-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethoxy)aniline
CID 43686735

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[4-(2,2,2-trifluoroethoxy)phenyl]methanesulfonamide?
The IUPAC name of 1-bromo-N-[4-(2,2,2-trifluoroethoxy)phenyl]methanesulfonamide (CID 83084147) is 1-bromo-N-[4-(2,2,2-trifluoroethoxy)phenyl]methanesulfonamide.
What is the SMILES notation for 1-bromo-N-[4-(2,2,2-trifluoroethoxy)phenyl]methanesulfonamide?
The canonical SMILES for 1-bromo-N-[4-(2,2,2-trifluoroethoxy)phenyl]methanesulfonamide is O=S(=O)(CBr)Nc1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 1-bromo-N-[4-(2,2,2-trifluoroethoxy)phenyl]methanesulfonamide?
The InChIKey is YEAYZQZPKVSLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO3S/c10-6-18(15,16)14-7-1-3-8(4-2-7)17-5-9(11,12)13/h1-4,14H,5-6H2.
What are the key properties of 1-bromo-N-[4-(2,2,2-trifluoroethoxy)phenyl]methanesulfonamide?
1-bromo-N-[4-(2,2,2-trifluoroethoxy)phenyl]methanesulfonamide has a molecular weight of 348.14 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[4-(2,2,2-trifluoroethoxy)phenyl]methanesulfonamide is sourced from PubChem (CID 83084147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).