6-[2-[bis(3,3,3-trifluoropropyl)amino]ethoxy]-1,3-difluoro-10H-acridin-9-one

C21H18F8N2O2 — CID 155530530

IUPAC6-[2-[bis(3,3,3-trifluoropropyl)amino]ethoxy]-1,3-difluoro-10H-acridin-9-one
SMILESO=c1c2ccc(OCCN(CCC(F)(F)F)CCC(F)(F)F)cc2[nH]c2cc(F)cc(F)c12
InChIInChI=1S/C21H18F8N2O2/c22-12-9-15(23)18-17(10-12)30-16-11-13(1-2-14(16)19(18)32)33-8-7-31(5-3-20(24,25)26)6-4-21(27,28)29/h1-2,9-11H,3-8H2,(H,30,32)
InChIKeyRJEFXAXTFWJIIJ-UHFFFAOYSA-N
MW482.37 g/mol
LogP5.55
Rot. Bonds8

About 6-[2-[bis(3,3,3-trifluoropropyl)amino]ethoxy]-1,3-difluoro-10H-acridin-9-one

6-[2-[bis(3,3,3-trifluoropropyl)amino]ethoxy]-1,3-difluoro-10H-acridin-9-one (PubChem CID 155530530) has the molecular formula C21H18F8N2O2 and a molecular weight of 482.37 g/mol. Its IUPAC name is 6-[2-[bis(3,3,3-trifluoropropyl)amino]ethoxy]-1,3-difluoro-10H-acridin-9-one.

Molecular Properties

Compound Name6-[2-[bis(3,3,3-trifluoropropyl)amino]ethoxy]-1,3-difluoro-10H-acridin-9-one
PubChem CID155530530
Molecular FormulaC21H18F8N2O2
Molecular Weight482.37 g/mol
Exact Mass482.12
IUPAC Name6-[2-[bis(3,3,3-trifluoropropyl)amino]ethoxy]-1,3-difluoro-10H-acridin-9-one
SMILESO=c1c2ccc(OCCN(CCC(F)(F)F)CCC(F)(F)F)cc2[nH]c2cc(F)cc(F)c12
InChIInChI=1S/C21H18F8N2O2/c22-12-9-15(23)18-17(10-12)30-16-11-13(1-2-14(16)19(18)32)33-8-7-31(5-3-20(24,25)26)6-4-21(27,28)29/h1-2,9-11H,3-8H2,(H,30,32)
InChIKeyRJEFXAXTFWJIIJ-UHFFFAOYSA-N
XLogP5.55
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.37
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[bis(3,3,3-trifluoropropyl)amino]ethoxy]-1,3-difluoro-10H-acridin-9-one?
The IUPAC name of 6-[2-[bis(3,3,3-trifluoropropyl)amino]ethoxy]-1,3-difluoro-10H-acridin-9-one (CID 155530530) is 6-[2-[bis(3,3,3-trifluoropropyl)amino]ethoxy]-1,3-difluoro-10H-acridin-9-one.
What is the SMILES notation for 6-[2-[bis(3,3,3-trifluoropropyl)amino]ethoxy]-1,3-difluoro-10H-acridin-9-one?
The canonical SMILES for 6-[2-[bis(3,3,3-trifluoropropyl)amino]ethoxy]-1,3-difluoro-10H-acridin-9-one is O=c1c2ccc(OCCN(CCC(F)(F)F)CCC(F)(F)F)cc2[nH]c2cc(F)cc(F)c12.
What is the InChIKey of 6-[2-[bis(3,3,3-trifluoropropyl)amino]ethoxy]-1,3-difluoro-10H-acridin-9-one?
The InChIKey is RJEFXAXTFWJIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F8N2O2/c22-12-9-15(23)18-17(10-12)30-16-11-13(1-2-14(16)19(18)32)33-8-7-31(5-3-20(24,25)26)6-4-21(27,28)29/h1-2,9-11H,3-8H2,(H,30,32).
What are the key properties of 6-[2-[bis(3,3,3-trifluoropropyl)amino]ethoxy]-1,3-difluoro-10H-acridin-9-one?
6-[2-[bis(3,3,3-trifluoropropyl)amino]ethoxy]-1,3-difluoro-10H-acridin-9-one has a molecular weight of 482.37 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[bis(3,3,3-trifluoropropyl)amino]ethoxy]-1,3-difluoro-10H-acridin-9-one is sourced from PubChem (CID 155530530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).