[4-[acetyl-[2-(2-hydroxyethoxy)ethyl]amino]-3-chlorophenyl] trifluoromethanesulfonate

C13H15ClF3NO6S — CID 87358819

IUPAC[4-[acetyl-[2-(2-hydroxyethoxy)ethyl]amino]-3-chlorophenyl] trifluoromethanesulfonate
SMILESCC(=O)N(CCOCCO)c1ccc(OS(=O)(=O)C(F)(F)F)cc1Cl
InChIInChI=1S/C13H15ClF3NO6S/c1-9(20)18(4-6-23-7-5-19)12-3-2-10(8-11(12)14)24-25(21,22)13(15,16)17/h2-3,8,19H,4-7H2,1H3
InChIKeyKEAVYDFBAWFNRH-UHFFFAOYSA-N
MW405.78 g/mol
LogP1.93
Rot. Bonds8

About [4-[acetyl-[2-(2-hydroxyethoxy)ethyl]amino]-3-chlorophenyl] trifluoromethanesulfonate

[4-[acetyl-[2-(2-hydroxyethoxy)ethyl]amino]-3-chlorophenyl] trifluoromethanesulfonate (PubChem CID 87358819) has the molecular formula C13H15ClF3NO6S and a molecular weight of 405.78 g/mol. Its IUPAC name is [4-[acetyl-[2-(2-hydroxyethoxy)ethyl]amino]-3-chlorophenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[acetyl-[2-(2-hydroxyethoxy)ethyl]amino]-3-chlorophenyl] trifluoromethanesulfonate
PubChem CID87358819
Molecular FormulaC13H15ClF3NO6S
Molecular Weight405.78 g/mol
Exact Mass405.03
IUPAC Name[4-[acetyl-[2-(2-hydroxyethoxy)ethyl]amino]-3-chlorophenyl] trifluoromethanesulfonate
SMILESCC(=O)N(CCOCCO)c1ccc(OS(=O)(=O)C(F)(F)F)cc1Cl
InChIInChI=1S/C13H15ClF3NO6S/c1-9(20)18(4-6-23-7-5-19)12-3-2-10(8-11(12)14)24-25(21,22)13(15,16)17/h2-3,8,19H,4-7H2,1H3
InChIKeyKEAVYDFBAWFNRH-UHFFFAOYSA-N
XLogP1.93
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.78
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[acetyl-[2-(2-hydroxyethoxy)ethyl]amino]-3-chlorophenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[acetyl-[2-(2-hydroxyethoxy)ethyl]amino]-3-chlorophenyl] trifluoromethanesulfonate (CID 87358819) is [4-[acetyl-[2-(2-hydroxyethoxy)ethyl]amino]-3-chlorophenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[acetyl-[2-(2-hydroxyethoxy)ethyl]amino]-3-chlorophenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[acetyl-[2-(2-hydroxyethoxy)ethyl]amino]-3-chlorophenyl] trifluoromethanesulfonate is CC(=O)N(CCOCCO)c1ccc(OS(=O)(=O)C(F)(F)F)cc1Cl.
What is the InChIKey of [4-[acetyl-[2-(2-hydroxyethoxy)ethyl]amino]-3-chlorophenyl] trifluoromethanesulfonate?
The InChIKey is KEAVYDFBAWFNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3NO6S/c1-9(20)18(4-6-23-7-5-19)12-3-2-10(8-11(12)14)24-25(21,22)13(15,16)17/h2-3,8,19H,4-7H2,1H3.
What are the key properties of [4-[acetyl-[2-(2-hydroxyethoxy)ethyl]amino]-3-chlorophenyl] trifluoromethanesulfonate?
[4-[acetyl-[2-(2-hydroxyethoxy)ethyl]amino]-3-chlorophenyl] trifluoromethanesulfonate has a molecular weight of 405.78 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[acetyl-[2-(2-hydroxyethoxy)ethyl]amino]-3-chlorophenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87358819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).