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

C19H12F5NO2 — CID 155232168

IUPAC3-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
SMILESCc1cc(C#N)cc(Oc2ccc3c4c2[C@@H](F)C[C@]4(O)C(F)(F)C3(F)F)c1
InChIInChI=1S/C19H12F5NO2/c1-9-4-10(8-25)6-11(5-9)27-14-3-2-12-16-15(14)13(20)7-17(16,26)19(23,24)18(12,21)22/h2-6,13,26H,7H2,1H3/t13-,17+/m0/s1
InChIKeyGZUQKSKPZLIPLI-SUMWQHHRSA-N
MW381.30 g/mol
LogP5.00
Rot. Bonds2

About 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

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 (PubChem CID 155232168) has the molecular formula C19H12F5NO2 and a molecular weight of 381.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID155232168
Molecular FormulaC19H12F5NO2
Molecular Weight381.30 g/mol
Exact Mass381.08
IUPAC Name3-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
SMILESCc1cc(C#N)cc(Oc2ccc3c4c2[C@@H](F)C[C@]4(O)C(F)(F)C3(F)F)c1
InChIInChI=1S/C19H12F5NO2/c1-9-4-10(8-25)6-11(5-9)27-14-3-2-12-16-15(14)13(20)7-17(16,26)19(23,24)18(12,21)22/h2-6,13,26H,7H2,1H3/t13-,17+/m0/s1
InChIKeyGZUQKSKPZLIPLI-SUMWQHHRSA-N
XLogP5.00
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.30
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C#N)cc(Oc2ccc3c4c2[C@@H](F)C[C@]4(O)C(F)(F)C3(F)F)c1.
What is the InChIKey of 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?
The InChIKey is GZUQKSKPZLIPLI-SUMWQHHRSA-N. The full InChI is InChI=1S/C19H12F5NO2/c1-9-4-10(8-25)6-11(5-9)27-14-3-2-12-16-15(14)13(20)7-17(16,26)19(23,24)18(12,21)22/h2-6,13,26H,7H2,1H3/t13-,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 381.30 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155232168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).