[2-ethyl-4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl] trifluoromethanesulfonate

C16H21F4NO5S — CID 123323730

IUPAC[2-ethyl-4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl] trifluoromethanesulfonate
SMILESCCc1c(OS(=O)(=O)C(F)(F)F)ccc(F)c1NCC1(OC)CCOCC1
InChIInChI=1S/C16H21F4NO5S/c1-3-11-13(26-27(22,23)16(18,19)20)5-4-12(17)14(11)21-10-15(24-2)6-8-25-9-7-15/h4-5,21H,3,6-10H2,1-2H3
InChIKeyFMGBQYJUFDMPEN-UHFFFAOYSA-N
MW415.41 g/mol
LogP3.22
Rot. Bonds7

About [2-ethyl-4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl] trifluoromethanesulfonate

[2-ethyl-4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl] trifluoromethanesulfonate (PubChem CID 123323730) has the molecular formula C16H21F4NO5S and a molecular weight of 415.41 g/mol. Its IUPAC name is [2-ethyl-4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-ethyl-4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl] trifluoromethanesulfonate
PubChem CID123323730
Molecular FormulaC16H21F4NO5S
Molecular Weight415.41 g/mol
Exact Mass415.11
IUPAC Name[2-ethyl-4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl] trifluoromethanesulfonate
SMILESCCc1c(OS(=O)(=O)C(F)(F)F)ccc(F)c1NCC1(OC)CCOCC1
InChIInChI=1S/C16H21F4NO5S/c1-3-11-13(26-27(22,23)16(18,19)20)5-4-12(17)14(11)21-10-15(24-2)6-8-25-9-7-15/h4-5,21H,3,6-10H2,1-2H3
InChIKeyFMGBQYJUFDMPEN-UHFFFAOYSA-N
XLogP3.22
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [2-ethyl-4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-ethyl-4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl] trifluoromethanesulfonate (CID 123323730) is [2-ethyl-4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-ethyl-4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-ethyl-4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl] trifluoromethanesulfonate is CCc1c(OS(=O)(=O)C(F)(F)F)ccc(F)c1NCC1(OC)CCOCC1.
What is the InChIKey of [2-ethyl-4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl] trifluoromethanesulfonate?
The InChIKey is FMGBQYJUFDMPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F4NO5S/c1-3-11-13(26-27(22,23)16(18,19)20)5-4-12(17)14(11)21-10-15(24-2)6-8-25-9-7-15/h4-5,21H,3,6-10H2,1-2H3.
What are the key properties of [2-ethyl-4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl] trifluoromethanesulfonate?
[2-ethyl-4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl] trifluoromethanesulfonate has a molecular weight of 415.41 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 123323730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).