3-[[2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile

C17H9F6NO2 — CID 123432132

IUPAC3-[[2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc(C(F)(F)F)c3c2CC(F)(F)C3O)c1
InChIInChI=1S/C17H9F6NO2/c18-9-3-8(7-24)4-10(5-9)26-13-2-1-12(17(21,22)23)14-11(13)6-16(19,20)15(14)25/h1-5,15,25H,6H2
InChIKeyXJMLXMGSRJLBTC-UHFFFAOYSA-N
MW373.25 g/mol
LogP4.73
Rot. Bonds2

About 3-[[2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile

3-[[2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile (PubChem CID 123432132) has the molecular formula C17H9F6NO2 and a molecular weight of 373.25 g/mol. Its IUPAC name is 3-[[2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
PubChem CID123432132
Molecular FormulaC17H9F6NO2
Molecular Weight373.25 g/mol
Exact Mass373.05
IUPAC Name3-[[2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc(C(F)(F)F)c3c2CC(F)(F)C3O)c1
InChIInChI=1S/C17H9F6NO2/c18-9-3-8(7-24)4-10(5-9)26-13-2-1-12(17(21,22)23)14-11(13)6-16(19,20)15(14)25/h1-5,15,25H,6H2
InChIKeyXJMLXMGSRJLBTC-UHFFFAOYSA-N
XLogP4.73
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile with MolForge

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Related Compounds

Imdatifan
CID 155214362
(1R)-4-(3,5-difluorophenoxy)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol
CID 122506276
3-fluoro-5-(((1R,2S,2aS)-1,2,3,3,4,4-hexafluoro-2a-hydroxy-2,2a,3,4-tetrahydro-1H-cyclopenta[cd]inden-7-yl)oxy)benzonitrile
CID 155232523
2-(5-Hydroxypentoxy)-9-(trifluoromethyl)fluoren-9-ol
CID 59492843
2-(4-Hydroxybutoxy)-4-(hydroxymethyl)-9-(trifluoromethyl)fluoren-9-ol
CID 59493174
(3S)-7-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-carbonitrile
CID 117946995
3-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 117947104
(3S)-7-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-carbonitrile
CID 130289670
3-Fluoro-5-((3,3,4,4-tetrafluoro-2a-hydroxy-2,2a,3,4-tetrahydrospiro[cyclopenta[cd]indene-1,1'-cyclopropan]-7-yl)oxy)benzonitrile
CID 155214315
3-fluoro-5-((1,3,3,4,4-pentafluoro-2a-hydroxy-1-methyl-2,2a,3,4-tetrahydro-1H-cyclopenta[cd]inden-7-yl)oxy)benzonitrile
CID 155214321
3-fluoro-5-((3,3,4,4-tetrafluoro-2a-hydroxy-2,2a,3,4-tetrahydro-1H-cyclopenta[cd]inden-7-yl)oxy)benzonitrile
CID 155214331
3-fluoro-5-((3,3,4,4-tetrafluoro-2a-hydroxy-1-methylene-2,2a,3,4-tetrahydro-1H-cyclopenta[cd]inden-7-yl)oxy)benzonitrile
CID 155214338

Frequently Asked Questions

What is the IUPAC name of 3-[[2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile?
The IUPAC name of 3-[[2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile (CID 123432132) is 3-[[2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[[2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile?
The canonical SMILES for 3-[[2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile is N#Cc1cc(F)cc(Oc2ccc(C(F)(F)F)c3c2CC(F)(F)C3O)c1.
What is the InChIKey of 3-[[2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile?
The InChIKey is XJMLXMGSRJLBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F6NO2/c18-9-3-8(7-24)4-10(5-9)26-13-2-1-12(17(21,22)23)14-11(13)6-16(19,20)15(14)25/h1-5,15,25H,6H2.
What are the key properties of 3-[[2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile?
3-[[2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile has a molecular weight of 373.25 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile is sourced from PubChem (CID 123432132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).