[8-[(3,4-dichlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate

C21H20Cl2F3NO5S — CID 46870536

IUPAC[8-[(3,4-dichlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESCCOC(=O)NC1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H20Cl2F3NO5S/c1-2-31-20(28)27-19-8-5-13-4-6-14(32-33(29,30)21(24,25)26)11-15(13)16(19)9-12-3-7-17(22)18(23)10-12/h3-4,6-7,10-11,16,19H,2,5,8-9H2,1H3,(H,27,28)
InChIKeyIYOXRIYLNPCVQS-UHFFFAOYSA-N
MW526.36 g/mol
LogP5.61
Rot. Bonds6

About [8-[(3,4-dichlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate

[8-[(3,4-dichlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 46870536) has the molecular formula C21H20Cl2F3NO5S and a molecular weight of 526.36 g/mol. Its IUPAC name is [8-[(3,4-dichlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-[(3,4-dichlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
PubChem CID46870536
Molecular FormulaC21H20Cl2F3NO5S
Molecular Weight526.36 g/mol
Exact Mass525.04
IUPAC Name[8-[(3,4-dichlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESCCOC(=O)NC1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H20Cl2F3NO5S/c1-2-31-20(28)27-19-8-5-13-4-6-14(32-33(29,30)21(24,25)26)11-15(13)16(19)9-12-3-7-17(22)18(23)10-12/h3-4,6-7,10-11,16,19H,2,5,8-9H2,1H3,(H,27,28)
InChIKeyIYOXRIYLNPCVQS-UHFFFAOYSA-N
XLogP5.61
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.36
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [8-[(3,4-dichlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-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 [8-[(3,4-dichlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [8-[(3,4-dichlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (CID 46870536) is [8-[(3,4-dichlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-[(3,4-dichlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-[(3,4-dichlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is CCOC(=O)NC1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [8-[(3,4-dichlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is IYOXRIYLNPCVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F3NO5S/c1-2-31-20(28)27-19-8-5-13-4-6-14(32-33(29,30)21(24,25)26)11-15(13)16(19)9-12-3-7-17(22)18(23)10-12/h3-4,6-7,10-11,16,19H,2,5,8-9H2,1H3,(H,27,28).
What are the key properties of [8-[(3,4-dichlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
[8-[(3,4-dichlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 526.36 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(3,4-dichlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 46870536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).