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

C18H8F7NO2 — CID 166703968

IUPAC3-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
SMILESN#Cc1cc(F)cc(Oc2ccc3c4c2CC(F)(F)C4(O)C(F)(F)C3(F)F)c1
InChIInChI=1S/C18H8F7NO2/c19-9-3-8(7-26)4-10(5-9)28-13-2-1-12-14-11(13)6-15(20,21)16(14,27)18(24,25)17(12,22)23/h1-5,27H,6H2
InChIKeyQUGIHIYEBFFJGR-UHFFFAOYSA-N
MW403.25 g/mol
LogP4.61
Rot. Bonds2

About 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

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 (PubChem CID 166703968) has the molecular formula C18H8F7NO2 and a molecular weight of 403.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID166703968
Molecular FormulaC18H8F7NO2
Molecular Weight403.25 g/mol
Exact Mass403.04
IUPAC Name3-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
SMILESN#Cc1cc(F)cc(Oc2ccc3c4c2CC(F)(F)C4(O)C(F)(F)C3(F)F)c1
InChIInChI=1S/C18H8F7NO2/c19-9-3-8(7-26)4-10(5-9)28-13-2-1-12-14-11(13)6-15(20,21)16(14,27)18(24,25)17(12,22)23/h1-5,27H,6H2
InChIKeyQUGIHIYEBFFJGR-UHFFFAOYSA-N
XLogP4.61
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.25
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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-fluoro-5-[(2,2,3,3-tetrafluoro-4-hydroxy-6-methoxy-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile
CID 166802950
3-[[2,2-difluoro-1-hydroxy-7-[1-(hydroxymethyl)cyclopropyl]-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 134254675
3-fluoro-5-[(1,2,2,4-tetrafluoro-3,3-dihydroxy-1H-inden-5-yl)oxy]benzonitrile
CID 162518148
5-(3-cyano-5-methylphenoxy)-1,1,2,2-tetrafluoro-3,3-dihydroxyindene-4-carbonitrile
CID 162518173
3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 164715202
3-fluoro-5-[(1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile
CID 149471258
3-fluoro-5-[[(6S)-1,1,2,2,6,7,7-heptafluoro-8,8a-dihydro-6H-acenaphthylen-5-yl]oxy]benzonitrile
CID 155590245
3-methyl-5-[[(4R,6S)-2,2,3,3,6-pentafluoro-4-hydroxy-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl]oxy]benzonitrile
CID 155232168
3-[(7-bromo-2,2-difluoro-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 134254567
3-[(4-bromo-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)oxy]-5-fluorobenzonitrile
CID 122541914

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cc(F)cc(Oc2ccc3c4c2CC(F)(F)C4(O)C(F)(F)C3(F)F)c1.
What is the InChIKey of 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?
The InChIKey is QUGIHIYEBFFJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F7NO2/c19-9-3-8(7-26)4-10(5-9)28-13-2-1-12-14-11(13)6-15(20,21)16(14,27)18(24,25)17(12,22)23/h1-5,27H,6H2.
What are the key properties of 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?
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 has a molecular weight of 403.25 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166703968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).