3-fluoro-5-[(2,2,3,3,6-pentafluoro-4-hydroxy-6-methyl-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile

C19H11F6NO2 — CID 155214321

IUPAC3-fluoro-5-[(2,2,3,3,6-pentafluoro-4-hydroxy-6-methyl-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile
SMILESCC1(F)CC2(O)c3c(ccc(Oc4cc(F)cc(C#N)c4)c31)C(F)(F)C2(F)F
InChIInChI=1S/C19H11F6NO2/c1-16(21)8-17(27)14-12(18(22,23)19(17,24)25)2-3-13(15(14)16)28-11-5-9(7-26)4-10(20)6-11/h2-6,27H,8H2,1H3
InChIKeyVDGWINQLIBYLHJ-UHFFFAOYSA-N
MW399.29 g/mol
LogP5.01
Rot. Bonds2

About 3-fluoro-5-[(2,2,3,3,6-pentafluoro-4-hydroxy-6-methyl-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile

3-fluoro-5-[(2,2,3,3,6-pentafluoro-4-hydroxy-6-methyl-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile (PubChem CID 155214321) has the molecular formula C19H11F6NO2 and a molecular weight of 399.29 g/mol. Its IUPAC name is 3-fluoro-5-[(2,2,3,3,6-pentafluoro-4-hydroxy-6-methyl-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(2,2,3,3,6-pentafluoro-4-hydroxy-6-methyl-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile
PubChem CID155214321
Molecular FormulaC19H11F6NO2
Molecular Weight399.29 g/mol
Exact Mass399.07
IUPAC Name3-fluoro-5-[(2,2,3,3,6-pentafluoro-4-hydroxy-6-methyl-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile
SMILESCC1(F)CC2(O)c3c(ccc(Oc4cc(F)cc(C#N)c4)c31)C(F)(F)C2(F)F
InChIInChI=1S/C19H11F6NO2/c1-16(21)8-17(27)14-12(18(22,23)19(17,24)25)2-3-13(15(14)16)28-11-5-9(7-26)4-10(20)6-11/h2-6,27H,8H2,1H3
InChIKeyVDGWINQLIBYLHJ-UHFFFAOYSA-N
XLogP5.01
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.29
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-fluoro-5-[(2,2,3,3,6-pentafluoro-4-hydroxy-6-methyl-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile 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
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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
(3S)-7-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-carbonitrile
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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-((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
3-fluoro-5-((1,3,3,4,4-pentafluoro-2a-hydroxy-2,2a,3,4-tetrahydro-1H-cyclopenta[cd]inden-7-yl)oxy)benzonitrile
CID 155214350
3-fluoro-5-((3,3,4,4-tetrafluoro-2a-hydroxy-1-methyl-2,2a,3,4-tetrahydro-1H-cyclopenta[cd]inden-7-yl)oxy)benzonitrile
CID 155214360
(R)-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 155214367

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(2,2,3,3,6-pentafluoro-4-hydroxy-6-methyl-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile?
The IUPAC name of 3-fluoro-5-[(2,2,3,3,6-pentafluoro-4-hydroxy-6-methyl-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile (CID 155214321) is 3-fluoro-5-[(2,2,3,3,6-pentafluoro-4-hydroxy-6-methyl-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[(2,2,3,3,6-pentafluoro-4-hydroxy-6-methyl-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile?
The canonical SMILES for 3-fluoro-5-[(2,2,3,3,6-pentafluoro-4-hydroxy-6-methyl-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile is CC1(F)CC2(O)c3c(ccc(Oc4cc(F)cc(C#N)c4)c31)C(F)(F)C2(F)F.
What is the InChIKey of 3-fluoro-5-[(2,2,3,3,6-pentafluoro-4-hydroxy-6-methyl-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile?
The InChIKey is VDGWINQLIBYLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F6NO2/c1-16(21)8-17(27)14-12(18(22,23)19(17,24)25)2-3-13(15(14)16)28-11-5-9(7-26)4-10(20)6-11/h2-6,27H,8H2,1H3.
What are the key properties of 3-fluoro-5-[(2,2,3,3,6-pentafluoro-4-hydroxy-6-methyl-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile?
3-fluoro-5-[(2,2,3,3,6-pentafluoro-4-hydroxy-6-methyl-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile has a molecular weight of 399.29 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(2,2,3,3,6-pentafluoro-4-hydroxy-6-methyl-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile is sourced from PubChem (CID 155214321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).