13-(2,4-difluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

C21H15F2NO2 — CID 45279906

IUPAC13-(2,4-difluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESO=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(O)cc21
InChIInChI=1S/C21H15F2NO2/c22-14-4-8-20(19(23)10-14)24-15-5-7-17-13(9-15)2-1-12-3-6-16(25)11-18(12)21(17)26/h3-11,24-25H,1-2H2
InChIKeyKKQGWXPVVNVWOA-UHFFFAOYSA-N
MW351.35 g/mol
LogP4.74
Rot. Bonds2

About 13-(2,4-difluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

13-(2,4-difluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (PubChem CID 45279906) has the molecular formula C21H15F2NO2 and a molecular weight of 351.35 g/mol. Its IUPAC name is 13-(2,4-difluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.

Molecular Properties

Compound Name13-(2,4-difluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
PubChem CID45279906
Molecular FormulaC21H15F2NO2
Molecular Weight351.35 g/mol
Exact Mass351.11
IUPAC Name13-(2,4-difluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESO=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(O)cc21
InChIInChI=1S/C21H15F2NO2/c22-14-4-8-20(19(23)10-14)24-15-5-7-17-13(9-15)2-1-12-3-6-16(25)11-18(12)21(17)26/h3-11,24-25H,1-2H2
InChIKeyKKQGWXPVVNVWOA-UHFFFAOYSA-N
XLogP4.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 13-(2,4-difluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The IUPAC name of 13-(2,4-difluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (CID 45279906) is 13-(2,4-difluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.
What is the SMILES notation for 13-(2,4-difluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The canonical SMILES for 13-(2,4-difluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(O)cc21.
What is the InChIKey of 13-(2,4-difluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The InChIKey is KKQGWXPVVNVWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2NO2/c22-14-4-8-20(19(23)10-14)24-15-5-7-17-13(9-15)2-1-12-3-6-16(25)11-18(12)21(17)26/h3-11,24-25H,1-2H2.
What are the key properties of 13-(2,4-difluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
13-(2,4-difluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one has a molecular weight of 351.35 g/mol, XLogP of 4.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2,4-difluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is sourced from PubChem (CID 45279906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).