[4-bromo-2-(2,3-dihydroxypropylamino)-5-methylphenyl] trifluoromethanesulfonate

C11H13BrF3NO5S — CID 168594883

IUPAC[4-bromo-2-(2,3-dihydroxypropylamino)-5-methylphenyl] trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)c(NCC(O)CO)cc1Br
InChIInChI=1S/C11H13BrF3NO5S/c1-6-2-10(21-22(19,20)11(13,14)15)9(3-8(6)12)16-4-7(18)5-17/h2-3,7,16-18H,4-5H2,1H3
InChIKeyNVYUXVRHWQJPOR-UHFFFAOYSA-N
MW408.19 g/mol
LogP1.75
Rot. Bonds6

About [4-bromo-2-(2,3-dihydroxypropylamino)-5-methylphenyl] trifluoromethanesulfonate

[4-bromo-2-(2,3-dihydroxypropylamino)-5-methylphenyl] trifluoromethanesulfonate (PubChem CID 168594883) has the molecular formula C11H13BrF3NO5S and a molecular weight of 408.19 g/mol. Its IUPAC name is [4-bromo-2-(2,3-dihydroxypropylamino)-5-methylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-bromo-2-(2,3-dihydroxypropylamino)-5-methylphenyl] trifluoromethanesulfonate
PubChem CID168594883
Molecular FormulaC11H13BrF3NO5S
Molecular Weight408.19 g/mol
Exact Mass406.96
IUPAC Name[4-bromo-2-(2,3-dihydroxypropylamino)-5-methylphenyl] trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)c(NCC(O)CO)cc1Br
InChIInChI=1S/C11H13BrF3NO5S/c1-6-2-10(21-22(19,20)11(13,14)15)9(3-8(6)12)16-4-7(18)5-17/h2-3,7,16-18H,4-5H2,1H3
InChIKeyNVYUXVRHWQJPOR-UHFFFAOYSA-N
XLogP1.75
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.19
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dibromo-5-methylanilino)propane-1,2-diol
CID 168596416
3-(4-bromo-2,5-dimethylanilino)propane-1,2-diol
CID 168596082
3-[2-bromo-4,5-bis(trifluoromethyl)anilino]propane-1,2-diol
CID 168595054
(2S)-3-(5-bromo-2,4-difluoroanilino)propane-1,2-diol
CID 102853500
(2R)-3-(4-bromo-3-methylanilino)propane-1,2-diol
CID 70935022
3-(2,5-dibromoanilino)propane-1,2-diol
CID 76904670
3-(4-bromo-2-methoxy-3-methylanilino)propane-1,2-diol
CID 168597062
1-[4-bromo-3-(2,3-dihydroxypropylamino)phenyl]ethanone
CID 168594040
5-bromo-N-[(2S)-2-hydroxypropyl]-2-methoxy-4-methylbenzenesulfonamide
CID 27262155
1-(5-bromo-4-fluoro-2-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 107591853
5-bromo-N-[(2S)-2-hydroxypropyl]-2,4-dimethylbenzenesulfonamide
CID 51860913
3-[(5-bromo-4-methyl-2-pyridinyl)amino]propane-1,2-diol
CID 86802622

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(2,3-dihydroxypropylamino)-5-methylphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-bromo-2-(2,3-dihydroxypropylamino)-5-methylphenyl] trifluoromethanesulfonate (CID 168594883) is [4-bromo-2-(2,3-dihydroxypropylamino)-5-methylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-bromo-2-(2,3-dihydroxypropylamino)-5-methylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-bromo-2-(2,3-dihydroxypropylamino)-5-methylphenyl] trifluoromethanesulfonate is Cc1cc(OS(=O)(=O)C(F)(F)F)c(NCC(O)CO)cc1Br.
What is the InChIKey of [4-bromo-2-(2,3-dihydroxypropylamino)-5-methylphenyl] trifluoromethanesulfonate?
The InChIKey is NVYUXVRHWQJPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO5S/c1-6-2-10(21-22(19,20)11(13,14)15)9(3-8(6)12)16-4-7(18)5-17/h2-3,7,16-18H,4-5H2,1H3.
What are the key properties of [4-bromo-2-(2,3-dihydroxypropylamino)-5-methylphenyl] trifluoromethanesulfonate?
[4-bromo-2-(2,3-dihydroxypropylamino)-5-methylphenyl] trifluoromethanesulfonate has a molecular weight of 408.19 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(2,3-dihydroxypropylamino)-5-methylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 168594883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).