3-fluoro-5-[(2,2,3,3-tetrafluoro-6-methylidene-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile

C19H10F5NO — CID 155713453

IUPAC3-fluoro-5-[(2,2,3,3-tetrafluoro-6-methylidene-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile
SMILESC=C1CC2c3c(ccc(Oc4cc(F)cc(C#N)c4)c31)C(F)(F)C2(F)F
InChIInChI=1S/C19H10F5NO/c1-9-4-14-17-13(18(21,22)19(14,23)24)2-3-15(16(9)17)26-12-6-10(8-25)5-11(20)7-12/h2-3,5-7,14H,1,4H2
InChIKeyQTXDCAREOHWIMV-UHFFFAOYSA-N
MW363.29 g/mol
LogP5.73
Rot. Bonds2

About 3-fluoro-5-[(2,2,3,3-tetrafluoro-6-methylidene-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile

3-fluoro-5-[(2,2,3,3-tetrafluoro-6-methylidene-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile (PubChem CID 155713453) has the molecular formula C19H10F5NO and a molecular weight of 363.29 g/mol. Its IUPAC name is 3-fluoro-5-[(2,2,3,3-tetrafluoro-6-methylidene-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-6-methylidene-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile
PubChem CID155713453
Molecular FormulaC19H10F5NO
Molecular Weight363.29 g/mol
Exact Mass363.07
IUPAC Name3-fluoro-5-[(2,2,3,3-tetrafluoro-6-methylidene-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile
SMILESC=C1CC2c3c(ccc(Oc4cc(F)cc(C#N)c4)c31)C(F)(F)C2(F)F
InChIInChI=1S/C19H10F5NO/c1-9-4-14-17-13(18(21,22)19(14,23)24)2-3-15(16(9)17)26-12-6-10(8-25)5-11(20)7-12/h2-3,5-7,14H,1,4H2
InChIKeyQTXDCAREOHWIMV-UHFFFAOYSA-N
XLogP5.73
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.29
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-5-[[(6S)-1,1,2,2,6,7,7-heptafluoro-8,8a-dihydro-6H-acenaphthylen-5-yl]oxy]benzonitrile
CID 155590245
CID 155713461
CID 155713461
CID 155713473
CID 155713473
3-chloro-5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]benzonitrile
CID 146523979
3-[[(6S)-1-butyl-1,2,2,6-tetrafluoro-6,7,8,8a-tetrahydroacenaphthylen-5-yl]oxy]-5-fluorobenzonitrile
CID 155590250
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-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-[[2,2-difluoro-1-hydroxy-7-[1-(hydroxymethyl)cyclopropyl]-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 134254675
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-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile
CID 102817771
3-[(7-bromo-2,2-difluoro-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 134254567
3-fluoro-5-[(1,2,2,4-tetrafluoro-3,3-dihydroxy-1H-inden-5-yl)oxy]benzonitrile
CID 162518148

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(2,2,3,3-tetrafluoro-6-methylidene-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-6-methylidene-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile (CID 155713453) is 3-fluoro-5-[(2,2,3,3-tetrafluoro-6-methylidene-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-6-methylidene-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-6-methylidene-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile is C=C1CC2c3c(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-6-methylidene-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile?
The InChIKey is QTXDCAREOHWIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F5NO/c1-9-4-14-17-13(18(21,22)19(14,23)24)2-3-15(16(9)17)26-12-6-10(8-25)5-11(20)7-12/h2-3,5-7,14H,1,4H2.
What are the key properties of 3-fluoro-5-[(2,2,3,3-tetrafluoro-6-methylidene-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile?
3-fluoro-5-[(2,2,3,3-tetrafluoro-6-methylidene-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile has a molecular weight of 363.29 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(2,2,3,3-tetrafluoro-6-methylidene-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile is sourced from PubChem (CID 155713453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).