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

C17H10F5NO2 — CID 134254654

IUPAC3-[[7-(difluoromethyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc(C(F)F)c3c2CC(F)(F)C3O)c1
InChIInChI=1S/C17H10F5NO2/c18-9-3-8(7-23)4-10(5-9)25-13-2-1-11(16(19)20)14-12(13)6-17(21,22)15(14)24/h1-5,15-16,24H,6H2
InChIKeyLQYXNQPTKRRXNU-UHFFFAOYSA-N
MW355.26 g/mol
LogP4.65
Rot. Bonds3

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

3-[[7-(difluoromethyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile (PubChem CID 134254654) has the molecular formula C17H10F5NO2 and a molecular weight of 355.26 g/mol. Its IUPAC name is 3-[[7-(difluoromethyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[7-(difluoromethyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
PubChem CID134254654
Molecular FormulaC17H10F5NO2
Molecular Weight355.26 g/mol
Exact Mass355.06
IUPAC Name3-[[7-(difluoromethyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc(C(F)F)c3c2CC(F)(F)C3O)c1
InChIInChI=1S/C17H10F5NO2/c18-9-3-8(7-23)4-10(5-9)25-13-2-1-11(16(19)20)14-12(13)6-17(21,22)15(14)24/h1-5,15-16,24H,6H2
InChIKeyLQYXNQPTKRRXNU-UHFFFAOYSA-N
XLogP4.65
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[7-(difluoromethyl)-2,2-difluoro-1-hydroxy-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-[[7-(difluoromethyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile?
The IUPAC name of 3-[[7-(difluoromethyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile (CID 134254654) is 3-[[7-(difluoromethyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[[7-(difluoromethyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile?
The canonical SMILES for 3-[[7-(difluoromethyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile is N#Cc1cc(F)cc(Oc2ccc(C(F)F)c3c2CC(F)(F)C3O)c1.
What is the InChIKey of 3-[[7-(difluoromethyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile?
The InChIKey is LQYXNQPTKRRXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F5NO2/c18-9-3-8(7-23)4-10(5-9)25-13-2-1-11(16(19)20)14-12(13)6-17(21,22)15(14)24/h1-5,15-16,24H,6H2.
What are the key properties of 3-[[7-(difluoromethyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile?
3-[[7-(difluoromethyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile has a molecular weight of 355.26 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(difluoromethyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile is sourced from PubChem (CID 134254654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).