1-(2-bromo-4,5-dimethoxyphenyl)-2,2,2-trifluoroethanesulfonamide

C10H11BrF3NO4S — CID 114827735

IUPAC1-(2-bromo-4,5-dimethoxyphenyl)-2,2,2-trifluoroethanesulfonamide
SMILESCOc1cc(Br)c(C(C(F)(F)F)S(N)(=O)=O)cc1OC
InChIInChI=1S/C10H11BrF3NO4S/c1-18-7-3-5(6(11)4-8(7)19-2)9(10(12,13)14)20(15,16)17/h3-4,9H,1-2H3,(H2,15,16,17)
InChIKeyBUNRUKPFTLNGAK-UHFFFAOYSA-N
MW378.17 g/mol
LogP2.36
Rot. Bonds4

About 1-(2-bromo-4,5-dimethoxyphenyl)-2,2,2-trifluoroethanesulfonamide

1-(2-bromo-4,5-dimethoxyphenyl)-2,2,2-trifluoroethanesulfonamide (PubChem CID 114827735) has the molecular formula C10H11BrF3NO4S and a molecular weight of 378.17 g/mol. Its IUPAC name is 1-(2-bromo-4,5-dimethoxyphenyl)-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound Name1-(2-bromo-4,5-dimethoxyphenyl)-2,2,2-trifluoroethanesulfonamide
PubChem CID114827735
Molecular FormulaC10H11BrF3NO4S
Molecular Weight378.17 g/mol
Exact Mass376.95
IUPAC Name1-(2-bromo-4,5-dimethoxyphenyl)-2,2,2-trifluoroethanesulfonamide
SMILESCOc1cc(Br)c(C(C(F)(F)F)S(N)(=O)=O)cc1OC
InChIInChI=1S/C10H11BrF3NO4S/c1-18-7-3-5(6(11)4-8(7)19-2)9(10(12,13)14)20(15,16)17/h3-4,9H,1-2H3,(H2,15,16,17)
InChIKeyBUNRUKPFTLNGAK-UHFFFAOYSA-N
XLogP2.36
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.17
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-2,2,2-trifluoroethanesulfonamide (CID 114827735) is 1-(2-bromo-4,5-dimethoxyphenyl)-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for 1-(2-bromo-4,5-dimethoxyphenyl)-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for 1-(2-bromo-4,5-dimethoxyphenyl)-2,2,2-trifluoroethanesulfonamide is COc1cc(Br)c(C(C(F)(F)F)S(N)(=O)=O)cc1OC.
What is the InChIKey of 1-(2-bromo-4,5-dimethoxyphenyl)-2,2,2-trifluoroethanesulfonamide?
The InChIKey is BUNRUKPFTLNGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3NO4S/c1-18-7-3-5(6(11)4-8(7)19-2)9(10(12,13)14)20(15,16)17/h3-4,9H,1-2H3,(H2,15,16,17).
What are the key properties of 1-(2-bromo-4,5-dimethoxyphenyl)-2,2,2-trifluoroethanesulfonamide?
1-(2-bromo-4,5-dimethoxyphenyl)-2,2,2-trifluoroethanesulfonamide has a molecular weight of 378.17 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,5-dimethoxyphenyl)-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 114827735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).