1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide

C9H9BrF3NO3S — CID 114827602

IUPAC1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide
SMILESCOc1ccc(C(C(F)(F)F)S(N)(=O)=O)cc1Br
InChIInChI=1S/C9H9BrF3NO3S/c1-17-7-3-2-5(4-6(7)10)8(9(11,12)13)18(14,15)16/h2-4,8H,1H3,(H2,14,15,16)
InChIKeyIDDOMUAKQDTGSA-UHFFFAOYSA-N
MW348.14 g/mol
LogP2.35
Rot. Bonds3

About 1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide

1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide (PubChem CID 114827602) has the molecular formula C9H9BrF3NO3S and a molecular weight of 348.14 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide
PubChem CID114827602
Molecular FormulaC9H9BrF3NO3S
Molecular Weight348.14 g/mol
Exact Mass346.94
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide
SMILESCOc1ccc(C(C(F)(F)F)S(N)(=O)=O)cc1Br
InChIInChI=1S/C9H9BrF3NO3S/c1-17-7-3-2-5(4-6(7)10)8(9(11,12)13)18(14,15)16/h2-4,8H,1H3,(H2,14,15,16)
InChIKeyIDDOMUAKQDTGSA-UHFFFAOYSA-N
XLogP2.35
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.14
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-4,5-dimethoxyphenyl)-2,2,2-trifluoroethanesulfonamide
CID 114827735
1-(2,5-dimethoxyphenyl)-2,2,2-trifluoroethanesulfonamide
CID 114827630
(1R,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171236925
2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethanamine;hydrochloride
CID 166525812
methyl 2-(3-bromo-4-methoxyphenyl)-2-hydroxyacetate
CID 62214467
(1R)-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 7047696
bromo-(3-bromo-4-methoxyphenyl)methanamine
CID 116947586
(3-bromo-4-methoxyphenyl)-(4-methylsulfonylphenyl)methanol
CID 61100814
1-(3-bromo-4-methoxyphenyl)-5,5,5-trifluoropentan-1-ol
CID 115515338
(1R)-1-(3-bromo-4-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171225474
4-(3-bromo-4-methoxyphenyl)benzenesulfonamide
CID 57313510
3-(3-bromo-4-methoxyphenyl)butanoic acid
CID 82049975

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide (CID 114827602) is 1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide is COc1ccc(C(C(F)(F)F)S(N)(=O)=O)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide?
The InChIKey is IDDOMUAKQDTGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO3S/c1-17-7-3-2-5(4-6(7)10)8(9(11,12)13)18(14,15)16/h2-4,8H,1H3,(H2,14,15,16).
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide?
1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide has a molecular weight of 348.14 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 114827602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).