[5-(butylamino)-3-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]phenyl] trifluoromethanesulfonate

C18H28F3NO4S — CID 145450594

IUPAC[5-(butylamino)-3-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]phenyl] trifluoromethanesulfonate
SMILESCCCCNc1cc(C)c(C(C)OC(C)(C)C)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C18H28F3NO4S/c1-7-8-9-22-14-10-12(2)16(13(3)25-17(4,5)6)15(11-14)26-27(23,24)18(19,20)21/h10-11,13,22H,7-9H2,1-6H3
InChIKeyPAZOGJHPEKDZGS-UHFFFAOYSA-N
MW411.49 g/mol
LogP5.31
Rot. Bonds8

About [5-(butylamino)-3-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]phenyl] trifluoromethanesulfonate

[5-(butylamino)-3-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]phenyl] trifluoromethanesulfonate (PubChem CID 145450594) has the molecular formula C18H28F3NO4S and a molecular weight of 411.49 g/mol. Its IUPAC name is [5-(butylamino)-3-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-(butylamino)-3-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]phenyl] trifluoromethanesulfonate
PubChem CID145450594
Molecular FormulaC18H28F3NO4S
Molecular Weight411.49 g/mol
Exact Mass411.17
IUPAC Name[5-(butylamino)-3-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]phenyl] trifluoromethanesulfonate
SMILESCCCCNc1cc(C)c(C(C)OC(C)(C)C)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C18H28F3NO4S/c1-7-8-9-22-14-10-12(2)16(13(3)25-17(4,5)6)15(11-14)26-27(23,24)18(19,20)21/h10-11,13,22H,7-9H2,1-6H3
InChIKeyPAZOGJHPEKDZGS-UHFFFAOYSA-N
XLogP5.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.49
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [5-(butylamino)-3-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [5-(butylamino)-3-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]phenyl] trifluoromethanesulfonate (CID 145450594) is [5-(butylamino)-3-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [5-(butylamino)-3-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [5-(butylamino)-3-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]phenyl] trifluoromethanesulfonate is CCCCNc1cc(C)c(C(C)OC(C)(C)C)c(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [5-(butylamino)-3-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]phenyl] trifluoromethanesulfonate?
The InChIKey is PAZOGJHPEKDZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3NO4S/c1-7-8-9-22-14-10-12(2)16(13(3)25-17(4,5)6)15(11-14)26-27(23,24)18(19,20)21/h10-11,13,22H,7-9H2,1-6H3.
What are the key properties of [5-(butylamino)-3-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]phenyl] trifluoromethanesulfonate?
[5-(butylamino)-3-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]phenyl] trifluoromethanesulfonate has a molecular weight of 411.49 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(butylamino)-3-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 145450594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).