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

C21H15F2NO2 — CID 45280639

IUPAC6-(2,4-difluoroanilino)-12-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESO=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2c(O)cccc21
InChIInChI=1S/C21H15F2NO2/c22-13-5-9-19(18(23)11-13)24-14-6-8-15-12(10-14)4-7-16-17(21(15)26)2-1-3-20(16)25/h1-3,5-6,8-11,24-25H,4,7H2
InChIKeyXASOPRZISFGGAZ-UHFFFAOYSA-N
MW351.35 g/mol
LogP4.74
Rot. Bonds2

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

6-(2,4-difluoroanilino)-12-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (PubChem CID 45280639) has the molecular formula C21H15F2NO2 and a molecular weight of 351.35 g/mol. Its IUPAC name is 6-(2,4-difluoroanilino)-12-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.

Molecular Properties

Compound Name6-(2,4-difluoroanilino)-12-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
PubChem CID45280639
Molecular FormulaC21H15F2NO2
Molecular Weight351.35 g/mol
Exact Mass351.11
IUPAC Name6-(2,4-difluoroanilino)-12-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESO=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2c(O)cccc21
InChIInChI=1S/C21H15F2NO2/c22-13-5-9-19(18(23)11-13)24-14-6-8-15-12(10-14)4-7-16-17(21(15)26)2-1-3-20(16)25/h1-3,5-6,8-11,24-25H,4,7H2
InChIKeyXASOPRZISFGGAZ-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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Related Compounds

2-(2,4-Difluoroanilino)-7-methoxy-10,11-dihydrodibenzo[a,d]-cyclohepten-5-one
CID 45280412
5-Methoxy-13-[2-(trifluoromethyl)anilino]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 45280465
2-Anilino-7-methoxy-10,11-dihydrodibenzo[a,d]-cyclohepten-5-one
CID 45280466
13-(4-Fluoro-3-methylanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 45280468
8-(2,4-Difluorophenylamino)-1-methoxy-10,11-dihydrodibenzo[a,d]cyclohepten-5-one
CID 45280640
2-(2,4-Difluorophenylamino)-8-methoxy-10,11-dihydrodibenzo[a,d]cyclo-hepten-5-one
CID 60167137
2-(2,4-Difluoroanilino)-7-(3-hydroxy-propoxy)-10,11-dihydrodibenzo[a,d]-cyclohepten-5-one
CID 45256216
2-(2,4-Difluoroanilino)-7-hydroxy-10,11-dihydrodibenzo[a,d]-cyclohepten-5-one
CID 45279906
13-(2-Chloro-4-fluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 45279907
2-(2-Chloroanilino)-7-hydroxy-10,11-dihydrodibenzo[a,d]-cyclohepten-5-one
CID 45279908
2-(Anilino)-7-hydroxy-10,11-dihydrodibenzo[a,d]-cyclohepten-5-one
CID 45279909
13-(2,4-Difluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
CID 45279910

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluoroanilino)-12-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The IUPAC name of 6-(2,4-difluoroanilino)-12-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (CID 45280639) is 6-(2,4-difluoroanilino)-12-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.
What is the SMILES notation for 6-(2,4-difluoroanilino)-12-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The canonical SMILES for 6-(2,4-difluoroanilino)-12-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2c(O)cccc21.
What is the InChIKey of 6-(2,4-difluoroanilino)-12-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The InChIKey is XASOPRZISFGGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2NO2/c22-13-5-9-19(18(23)11-13)24-14-6-8-15-12(10-14)4-7-16-17(21(15)26)2-1-3-20(16)25/h1-3,5-6,8-11,24-25H,4,7H2.
What are the key properties of 6-(2,4-difluoroanilino)-12-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
6-(2,4-difluoroanilino)-12-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 6-(2,4-difluoroanilino)-12-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is sourced from PubChem (CID 45280639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).