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

C19H12F5NO3 — CID 166802950

IUPAC3-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
SMILESCOC1CC2(O)c3c(ccc(Oc4cc(F)cc(C#N)c4)c31)C(F)(F)C2(F)F
InChIInChI=1S/C19H12F5NO3/c1-27-14-7-17(26)16-12(18(21,22)19(17,23)24)2-3-13(15(14)16)28-11-5-9(8-25)4-10(20)6-11/h2-6,14,26H,7H2,1H3
InChIKeyJUIWWUMBAUUNLE-UHFFFAOYSA-N
MW397.30 g/mol
LogP4.51
Rot. Bonds3

About 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

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 (PubChem CID 166802950) has the molecular formula C19H12F5NO3 and a molecular weight of 397.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID166802950
Molecular FormulaC19H12F5NO3
Molecular Weight397.30 g/mol
Exact Mass397.07
IUPAC Name3-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
SMILESCOC1CC2(O)c3c(ccc(Oc4cc(F)cc(C#N)c4)c31)C(F)(F)C2(F)F
InChIInChI=1S/C19H12F5NO3/c1-27-14-7-17(26)16-12(18(21,22)19(17,23)24)2-3-13(15(14)16)28-11-5-9(8-25)4-10(20)6-11/h2-6,14,26H,7H2,1H3
InChIKeyJUIWWUMBAUUNLE-UHFFFAOYSA-N
XLogP4.51
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[[(8aR)-1,1,2,2-tetrafluoro-8a-hydroxy-7,8-dihydro-6H-acenaphthylen-5-yl]oxy]-5-fluorobenzonitrile
CID 155590227
3-fluoro-5-[(2,2,3,3,5,5-hexafluoro-4-hydroxy-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile
CID 166703968
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-[[(6S)-1,1,2,2,6,7,7-heptafluoro-8,8a-dihydro-6H-acenaphthylen-5-yl]oxy]benzonitrile
CID 155590245
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
(3aS)-1,1,2,2,4,4,5-heptafluoro-6-(3-fluoro-5-isocyanophenoxy)-3,5-dihydroacenaphthylen-3a-ol;(3aS,5S)-1,1,2,2,4,4,5-heptafluoro-6-(3-fluoro-5-isocyanophenoxy)-3,5-dihydroacenaphthylen-3a-ol;(3aR,5S)-1,1,2,2,4,4,5-heptafluoro-6-(3-fluoro-5-isocyanophenoxy)-3,5-dihydroacenaphthylen-3a-ol;(3aR,5R)-1,1,2,2,4,4,5-heptafluoro-6-(3-fluoro-5-isocyanophenoxy)-3,5-dihydroacenaphthylen-3a-ol
CID 167626837
1,1,2,2,4,4-hexafluoro-6-(3-fluoro-5-isocyanophenoxy)-3,5-dihydroacenaphthylene-3a,5-diol
CID 164935907
2,4,6-trideuterio-3-[[(4R,6S)-6-deuterio-2,2,3,6-tetrafluoro-4-hydroxy-3-methyl-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl]oxy]-5-fluorobenzonitrile
CID 162076147
CID 155713473
CID 155713473
3-fluoro-5-[(2,2,3-trifluoro-7-methylsulfanyl-1,3-dihydroinden-4-yl)oxy]benzonitrile
CID 145060296

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1CC2(O)c3c(ccc(Oc4cc(F)cc(C#N)c4)c31)C(F)(F)C2(F)F.
What is the InChIKey of 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?
The InChIKey is JUIWWUMBAUUNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F5NO3/c1-27-14-7-17(26)16-12(18(21,22)19(17,23)24)2-3-13(15(14)16)28-11-5-9(8-25)4-10(20)6-11/h2-6,14,26H,7H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 397.30 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166802950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).