[1-[4-[2-(dimethylamino)ethoxy]phenyl]-6-methoxynaphthalen-2-yl] trifluoromethanesulfonate

C22H22F3NO5S — CID 11091896

IUPAC[1-[4-[2-(dimethylamino)ethoxy]phenyl]-6-methoxynaphthalen-2-yl] trifluoromethanesulfonate
SMILESCOc1ccc2c(-c3ccc(OCCN(C)C)cc3)c(OS(=O)(=O)C(F)(F)F)ccc2c1
InChIInChI=1S/C22H22F3NO5S/c1-26(2)12-13-30-17-7-4-15(5-8-17)21-19-10-9-18(29-3)14-16(19)6-11-20(21)31-32(27,28)22(23,24)25/h4-11,14H,12-13H2,1-3H3
InChIKeySCCILUNLMIIHDA-UHFFFAOYSA-N
MW469.48 g/mol
LogP4.68
Rot. Bonds8

About [1-[4-[2-(dimethylamino)ethoxy]phenyl]-6-methoxynaphthalen-2-yl] trifluoromethanesulfonate

[1-[4-[2-(dimethylamino)ethoxy]phenyl]-6-methoxynaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 11091896) has the molecular formula C22H22F3NO5S and a molecular weight of 469.48 g/mol. Its IUPAC name is [1-[4-[2-(dimethylamino)ethoxy]phenyl]-6-methoxynaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[4-[2-(dimethylamino)ethoxy]phenyl]-6-methoxynaphthalen-2-yl] trifluoromethanesulfonate
PubChem CID11091896
Molecular FormulaC22H22F3NO5S
Molecular Weight469.48 g/mol
Exact Mass469.12
IUPAC Name[1-[4-[2-(dimethylamino)ethoxy]phenyl]-6-methoxynaphthalen-2-yl] trifluoromethanesulfonate
SMILESCOc1ccc2c(-c3ccc(OCCN(C)C)cc3)c(OS(=O)(=O)C(F)(F)F)ccc2c1
InChIInChI=1S/C22H22F3NO5S/c1-26(2)12-13-30-17-7-4-15(5-8-17)21-19-10-9-18(29-3)14-16(19)6-11-20(21)31-32(27,28)22(23,24)25/h4-11,14H,12-13H2,1-3H3
InChIKeySCCILUNLMIIHDA-UHFFFAOYSA-N
XLogP4.68
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[4-[2-(dimethylamino)ethoxy]phenyl]-6-methoxynaphthalen-2-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-(dimethylamino)ethoxy]phenyl]-6-methoxynaphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[4-[2-(dimethylamino)ethoxy]phenyl]-6-methoxynaphthalen-2-yl] trifluoromethanesulfonate (CID 11091896) is [1-[4-[2-(dimethylamino)ethoxy]phenyl]-6-methoxynaphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[4-[2-(dimethylamino)ethoxy]phenyl]-6-methoxynaphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[4-[2-(dimethylamino)ethoxy]phenyl]-6-methoxynaphthalen-2-yl] trifluoromethanesulfonate is COc1ccc2c(-c3ccc(OCCN(C)C)cc3)c(OS(=O)(=O)C(F)(F)F)ccc2c1.
What is the InChIKey of [1-[4-[2-(dimethylamino)ethoxy]phenyl]-6-methoxynaphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is SCCILUNLMIIHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO5S/c1-26(2)12-13-30-17-7-4-15(5-8-17)21-19-10-9-18(29-3)14-16(19)6-11-20(21)31-32(27,28)22(23,24)25/h4-11,14H,12-13H2,1-3H3.
What are the key properties of [1-[4-[2-(dimethylamino)ethoxy]phenyl]-6-methoxynaphthalen-2-yl] trifluoromethanesulfonate?
[1-[4-[2-(dimethylamino)ethoxy]phenyl]-6-methoxynaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 469.48 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-(dimethylamino)ethoxy]phenyl]-6-methoxynaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11091896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).