2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxy-2-methyloctyl)benzonitrile

C16H10F13NO — CID 162347875

IUPAC2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxy-2-methyloctyl)benzonitrile
SMILESCC(C(O)c1ccccc1C#N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H10F13NO/c1-7(10(31)9-5-3-2-4-8(9)6-30)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2-5,7,10,31H,1H3
InChIKeyAURUPBMWAXXSSD-UHFFFAOYSA-N
MW479.24 g/mol
LogP5.97
Rot. Bonds7

About 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxy-2-methyloctyl)benzonitrile

2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxy-2-methyloctyl)benzonitrile (PubChem CID 162347875) has the molecular formula C16H10F13NO and a molecular weight of 479.24 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxy-2-methyloctyl)benzonitrile.

Molecular Properties

Compound Name2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxy-2-methyloctyl)benzonitrile
PubChem CID162347875
Molecular FormulaC16H10F13NO
Molecular Weight479.24 g/mol
Exact Mass479.06
IUPAC Name2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxy-2-methyloctyl)benzonitrile
SMILESCC(C(O)c1ccccc1C#N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H10F13NO/c1-7(10(31)9-5-3-2-4-8(9)6-30)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2-5,7,10,31H,1H3
InChIKeyAURUPBMWAXXSSD-UHFFFAOYSA-N
XLogP5.97
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.24
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxy-2-methyloctyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxy-2-methyloctyl)benzonitrile?
The IUPAC name of 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxy-2-methyloctyl)benzonitrile (CID 162347875) is 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxy-2-methyloctyl)benzonitrile.
What is the SMILES notation for 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxy-2-methyloctyl)benzonitrile?
The canonical SMILES for 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxy-2-methyloctyl)benzonitrile is CC(C(O)c1ccccc1C#N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxy-2-methyloctyl)benzonitrile?
The InChIKey is AURUPBMWAXXSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F13NO/c1-7(10(31)9-5-3-2-4-8(9)6-30)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2-5,7,10,31H,1H3.
What are the key properties of 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxy-2-methyloctyl)benzonitrile?
2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxy-2-methyloctyl)benzonitrile has a molecular weight of 479.24 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxy-2-methyloctyl)benzonitrile is sourced from PubChem (CID 162347875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).