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

C18H8F7NO2 — CID 155232523

IUPAC3-fluoro-5-[[(4S,5S,6R)-2,2,3,3,5,6-hexafluoro-4-hydroxy-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl]oxy]benzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc3c4c2[C@@H](F)[C@@H](F)[C@]4(O)C(F)(F)C3(F)F)c1
InChIInChI=1S/C18H8F7NO2/c19-8-3-7(6-26)4-9(5-8)28-11-2-1-10-13-12(11)14(20)15(21)16(13,27)18(24,25)17(10,22)23/h1-5,14-15,27H/t14-,15-,16+/m1/s1
InChIKeyXBKXKZWZHRTYSX-OAGGEKHMSA-N
MW403.25 g/mol
LogP4.78
Rot. Bonds2

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

3-fluoro-5-[[(4S,5S,6R)-2,2,3,3,5,6-hexafluoro-4-hydroxy-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl]oxy]benzonitrile (PubChem CID 155232523) has the molecular formula C18H8F7NO2 and a molecular weight of 403.25 g/mol. Its IUPAC name is 3-fluoro-5-[[(4S,5S,6R)-2,2,3,3,5,6-hexafluoro-4-hydroxy-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl]oxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[[(4S,5S,6R)-2,2,3,3,5,6-hexafluoro-4-hydroxy-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl]oxy]benzonitrile
PubChem CID155232523
Molecular FormulaC18H8F7NO2
Molecular Weight403.25 g/mol
Exact Mass403.04
IUPAC Name3-fluoro-5-[[(4S,5S,6R)-2,2,3,3,5,6-hexafluoro-4-hydroxy-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl]oxy]benzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc3c4c2[C@@H](F)[C@@H](F)[C@]4(O)C(F)(F)C3(F)F)c1
InChIInChI=1S/C18H8F7NO2/c19-8-3-7(6-26)4-9(5-8)28-11-2-1-10-13-12(11)14(20)15(21)16(13,27)18(24,25)17(10,22)23/h1-5,14-15,27H/t14-,15-,16+/m1/s1
InChIKeyXBKXKZWZHRTYSX-OAGGEKHMSA-N
XLogP4.78
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 ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-fluoro-5-[[(4S,5S,6R)-2,2,3,3,5,6-hexafluoro-4-hydroxy-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
CID 122506276
(3S)-7-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-carbonitrile
CID 117946995
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-((1,3,3,4,4-pentafluoro-2a-hydroxy-1-methyl-2,2a,3,4-tetrahydro-1H-cyclopenta[cd]inden-7-yl)oxy)benzonitrile
CID 155214321
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-[[(4S,5S,6R)-2,2,3,3,5,6-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-[[(4S,5S,6R)-2,2,3,3,5,6-hexafluoro-4-hydroxy-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl]oxy]benzonitrile (CID 155232523) is 3-fluoro-5-[[(4S,5S,6R)-2,2,3,3,5,6-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-[[(4S,5S,6R)-2,2,3,3,5,6-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-[[(4S,5S,6R)-2,2,3,3,5,6-hexafluoro-4-hydroxy-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl]oxy]benzonitrile is N#Cc1cc(F)cc(Oc2ccc3c4c2[C@@H](F)[C@@H](F)[C@]4(O)C(F)(F)C3(F)F)c1.
What is the InChIKey of 3-fluoro-5-[[(4S,5S,6R)-2,2,3,3,5,6-hexafluoro-4-hydroxy-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl]oxy]benzonitrile?
The InChIKey is XBKXKZWZHRTYSX-OAGGEKHMSA-N. The full InChI is InChI=1S/C18H8F7NO2/c19-8-3-7(6-26)4-9(5-8)28-11-2-1-10-13-12(11)14(20)15(21)16(13,27)18(24,25)17(10,22)23/h1-5,14-15,27H/t14-,15-,16+/m1/s1.
What are the key properties of 3-fluoro-5-[[(4S,5S,6R)-2,2,3,3,5,6-hexafluoro-4-hydroxy-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl]oxy]benzonitrile?
3-fluoro-5-[[(4S,5S,6R)-2,2,3,3,5,6-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 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[(4S,5S,6R)-2,2,3,3,5,6-hexafluoro-4-hydroxy-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl]oxy]benzonitrile is sourced from PubChem (CID 155232523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).