3-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3,3-dihydroxyinden-5-yl]oxybenzonitrile

C17H9F6NO3 — CID 162518166

IUPAC3-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3,3-dihydroxyinden-5-yl]oxybenzonitrile
SMILESN#Cc1cccc(Oc2ccc3c(c2C(F)F)C(O)(O)C(F)(F)C3(F)F)c1
InChIInChI=1S/C17H9F6NO3/c18-14(19)12-11(27-9-3-1-2-8(6-9)7-24)5-4-10-13(12)16(25,26)17(22,23)15(10,20)21/h1-6,14,25-26H
InChIKeyOQJLOICZPIPOFT-UHFFFAOYSA-N
MW389.25 g/mol
LogP4.17
Rot. Bonds3

About 3-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3,3-dihydroxyinden-5-yl]oxybenzonitrile

3-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3,3-dihydroxyinden-5-yl]oxybenzonitrile (PubChem CID 162518166) has the molecular formula C17H9F6NO3 and a molecular weight of 389.25 g/mol. Its IUPAC name is 3-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3,3-dihydroxyinden-5-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3,3-dihydroxyinden-5-yl]oxybenzonitrile
PubChem CID162518166
Molecular FormulaC17H9F6NO3
Molecular Weight389.25 g/mol
Exact Mass389.05
IUPAC Name3-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3,3-dihydroxyinden-5-yl]oxybenzonitrile
SMILESN#Cc1cccc(Oc2ccc3c(c2C(F)F)C(O)(O)C(F)(F)C3(F)F)c1
InChIInChI=1S/C17H9F6NO3/c18-14(19)12-11(27-9-3-1-2-8(6-9)7-24)5-4-10-13(12)16(25,26)17(22,23)15(10,20)21/h1-6,14,25-26H
InChIKeyOQJLOICZPIPOFT-UHFFFAOYSA-N
XLogP4.17
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

5-(3-cyano-5-methylphenoxy)-1,1,2,2-tetrafluoro-3,3-dihydroxyindene-4-carbonitrile
CID 162518173
3-chloro-5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]benzonitrile
CID 146523979
3-(2-methylsulfanylphenoxy)benzonitrile
CID 102818123
3-[3-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]benzonitrile
CID 63372254
3-fluoro-5-[(2,2,3,3,5,5-hexafluoro-4-hydroxy-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile
CID 166703968
3-chloro-4-(3-cyanophenoxy)benzonitrile
CID 55179484
3-(2-chlorophenoxy)benzonitrile
CID 22148146
3-[[(8aR)-1,1,2,2-tetrafluoro-8a-hydroxy-7,8-dihydro-6H-acenaphthylen-5-yl]oxy]-5-fluorobenzonitrile
CID 155590227
3-fluoro-5-[(2,2,3,3-tetrafluoro-4-hydroxy-6-oxo-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile;5,5,6,6,10-pentafluoro-4-hydroxytricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-one
CID 165083078
3-(difluoromethoxy)benzonitrile
CID 2736988
5-bromo-2-(3-cyanophenoxy)benzoic acid
CID 114061355
3-[2-bromo-4-(difluoromethylsulfanyl)-3-(hydroxymethyl)phenoxy]benzonitrile
CID 138637691

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3,3-dihydroxyinden-5-yl]oxybenzonitrile?
The IUPAC name of 3-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3,3-dihydroxyinden-5-yl]oxybenzonitrile (CID 162518166) is 3-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3,3-dihydroxyinden-5-yl]oxybenzonitrile.
What is the SMILES notation for 3-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3,3-dihydroxyinden-5-yl]oxybenzonitrile?
The canonical SMILES for 3-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3,3-dihydroxyinden-5-yl]oxybenzonitrile is N#Cc1cccc(Oc2ccc3c(c2C(F)F)C(O)(O)C(F)(F)C3(F)F)c1.
What is the InChIKey of 3-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3,3-dihydroxyinden-5-yl]oxybenzonitrile?
The InChIKey is OQJLOICZPIPOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F6NO3/c18-14(19)12-11(27-9-3-1-2-8(6-9)7-24)5-4-10-13(12)16(25,26)17(22,23)15(10,20)21/h1-6,14,25-26H.
What are the key properties of 3-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3,3-dihydroxyinden-5-yl]oxybenzonitrile?
3-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3,3-dihydroxyinden-5-yl]oxybenzonitrile has a molecular weight of 389.25 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3,3-dihydroxyinden-5-yl]oxybenzonitrile is sourced from PubChem (CID 162518166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).