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

C19H12F5NO2 — CID 162076147

IUPAC2,4,6-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
SMILES[2H]c1c(F)c([2H])c(Oc2ccc3c4c2[C@@]([2H])(F)C[C@]4(O)C(C)(F)C3(F)F)c([2H])c1C#N
InChIInChI=1S/C19H12F5NO2/c1-17(22)18(26)7-13(21)15-14(3-2-12(16(15)18)19(17,23)24)27-11-5-9(8-25)4-10(20)6-11/h2-6,13,26H,7H2,1H3/t13-,17?,18+/m0/s1/i4D,5D,6D,13D
InChIKeyZBSOORMKLUJNQH-ZQKOBRILSA-N
MW385.32 g/mol
LogP4.93
Rot. Bonds2

About 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

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 (PubChem CID 162076147) has the molecular formula C19H12F5NO2 and a molecular weight of 385.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,4,6-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
PubChem CID162076147
Molecular FormulaC19H12F5NO2
Molecular Weight385.32 g/mol
Exact Mass385.10
IUPAC Name2,4,6-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
SMILES[2H]c1c(F)c([2H])c(Oc2ccc3c4c2[C@@]([2H])(F)C[C@]4(O)C(C)(F)C3(F)F)c([2H])c1C#N
InChIInChI=1S/C19H12F5NO2/c1-17(22)18(26)7-13(21)15-14(3-2-12(16(15)18)19(17,23)24)27-11-5-9(8-25)4-10(20)6-11/h2-6,13,26H,7H2,1H3/t13-,17?,18+/m0/s1/i4D,5D,6D,13D
InChIKeyZBSOORMKLUJNQH-ZQKOBRILSA-N
XLogP4.93
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.32
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c(F)c([2H])c(Oc2ccc3c4c2[C@@]([2H])(F)C[C@]4(O)C(C)(F)C3(F)F)c([2H])c1C#N.
What is the InChIKey of 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?
The InChIKey is ZBSOORMKLUJNQH-ZQKOBRILSA-N. The full InChI is InChI=1S/C19H12F5NO2/c1-17(22)18(26)7-13(21)15-14(3-2-12(16(15)18)19(17,23)24)27-11-5-9(8-25)4-10(20)6-11/h2-6,13,26H,7H2,1H3/t13-,17?,18+/m0/s1/i4D,5D,6D,13D.
What are the key properties of 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?
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 has a molecular weight of 385.32 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162076147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).