5-(2,4-difluoroanilino)-2,2-dimethyl-3H-inden-1-one

C17H15F2NO — CID 69389138

IUPAC5-(2,4-difluoroanilino)-2,2-dimethyl-3H-inden-1-one
SMILESCC1(C)Cc2cc(Nc3ccc(F)cc3F)ccc2C1=O
InChIInChI=1S/C17H15F2NO/c1-17(2)9-10-7-12(4-5-13(10)16(17)21)20-15-6-3-11(18)8-14(15)19/h3-8,20H,9H2,1-2H3
InChIKeyLKKLJACRAGCPMR-UHFFFAOYSA-N
MW287.31 g/mol
LogP4.47
Rot. Bonds2

About 5-(2,4-difluoroanilino)-2,2-dimethyl-3H-inden-1-one

5-(2,4-difluoroanilino)-2,2-dimethyl-3H-inden-1-one (PubChem CID 69389138) has the molecular formula C17H15F2NO and a molecular weight of 287.31 g/mol. Its IUPAC name is 5-(2,4-difluoroanilino)-2,2-dimethyl-3H-inden-1-one.

Molecular Properties

Compound Name5-(2,4-difluoroanilino)-2,2-dimethyl-3H-inden-1-one
PubChem CID69389138
Molecular FormulaC17H15F2NO
Molecular Weight287.31 g/mol
Exact Mass287.11
IUPAC Name5-(2,4-difluoroanilino)-2,2-dimethyl-3H-inden-1-one
SMILESCC1(C)Cc2cc(Nc3ccc(F)cc3F)ccc2C1=O
InChIInChI=1S/C17H15F2NO/c1-17(2)9-10-7-12(4-5-13(10)16(17)21)20-15-6-3-11(18)8-14(15)19/h3-8,20H,9H2,1-2H3
InChIKeyLKKLJACRAGCPMR-UHFFFAOYSA-N
XLogP4.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,4-difluorophenyl)-2-methyl-1,3-dihydroisoindol-5-amine
CID 82536099
5-(2,4-difluoroanilino)-2-phenyl-3H-isoindol-1-one
CID 11984574
3-(2,4-difluoroanilino)-9-hydroxy-6H-benzo[c][1]benzoxepin-11-one
CID 72713551
6-(2,4-difluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(2S)-3-methoxypropane-1,2-diol
CID 160566872
13-(2,4-difluoroanilino)-5-(3-hydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 45256216
2-cyclopropyl-N-[3-[(2,2-dimethyl-1-oxo-3H-inden-5-yl)amino]-4-methylphenyl]acetamide
CID 15605414
1-[4-(2,4-difluoroanilino)phenyl]ethanone
CID 82536666
4-N-(2,4-difluorophenyl)benzene-1,4-diamine
CID 4764057
N-[(1R)-1-cyclohexylethyl]-13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxamide
CID 71546016
3-(2,4-difluoroanilino)-8-[[(2R)-4,4-dimethyl-1,3-dioxolan-2-yl]methoxy]-6H-benzo[c][1]benzoxepin-11-one
CID 72714203
6-fluoro-3,3-dimethyl-2,4-dihydronaphthalen-1-one
CID 138749776
5-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one
CID 46888437

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluoroanilino)-2,2-dimethyl-3H-inden-1-one?
The IUPAC name of 5-(2,4-difluoroanilino)-2,2-dimethyl-3H-inden-1-one (CID 69389138) is 5-(2,4-difluoroanilino)-2,2-dimethyl-3H-inden-1-one.
What is the SMILES notation for 5-(2,4-difluoroanilino)-2,2-dimethyl-3H-inden-1-one?
The canonical SMILES for 5-(2,4-difluoroanilino)-2,2-dimethyl-3H-inden-1-one is CC1(C)Cc2cc(Nc3ccc(F)cc3F)ccc2C1=O.
What is the InChIKey of 5-(2,4-difluoroanilino)-2,2-dimethyl-3H-inden-1-one?
The InChIKey is LKKLJACRAGCPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO/c1-17(2)9-10-7-12(4-5-13(10)16(17)21)20-15-6-3-11(18)8-14(15)19/h3-8,20H,9H2,1-2H3.
What are the key properties of 5-(2,4-difluoroanilino)-2,2-dimethyl-3H-inden-1-one?
5-(2,4-difluoroanilino)-2,2-dimethyl-3H-inden-1-one has a molecular weight of 287.31 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluoroanilino)-2,2-dimethyl-3H-inden-1-one is sourced from PubChem (CID 69389138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).