4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonan-2-yl)benzonitrile

C16H10F13NO — CID 156764613

IUPAC4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonan-2-yl)benzonitrile
SMILESCC(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(C#N)cc1
InChIInChI=1S/C16H10F13NO/c1-10(31,9-4-2-8(6-30)3-5-9)7-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2-5,31H,7H2,1H3
InChIKeyUYCLLIPAZBLOHQ-UHFFFAOYSA-N
MW479.24 g/mol
LogP5.89
Rot. Bonds7

About 4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonan-2-yl)benzonitrile

4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonan-2-yl)benzonitrile (PubChem CID 156764613) has the molecular formula C16H10F13NO and a molecular weight of 479.24 g/mol. Its IUPAC name is 4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonan-2-yl)benzonitrile
PubChem CID156764613
Molecular FormulaC16H10F13NO
Molecular Weight479.24 g/mol
Exact Mass479.06
IUPAC Name4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonan-2-yl)benzonitrile
SMILESCC(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(C#N)cc1
InChIInChI=1S/C16H10F13NO/c1-10(31,9-4-2-8(6-30)3-5-9)7-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2-5,31H,7H2,1H3
InChIKeyUYCLLIPAZBLOHQ-UHFFFAOYSA-N
XLogP5.89
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 ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonan-2-yl)benzonitrile?
The IUPAC name of 4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonan-2-yl)benzonitrile (CID 156764613) is 4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonan-2-yl)benzonitrile.
What is the SMILES notation for 4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonan-2-yl)benzonitrile?
The canonical SMILES for 4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonan-2-yl)benzonitrile is CC(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(C#N)cc1.
What is the InChIKey of 4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonan-2-yl)benzonitrile?
The InChIKey is UYCLLIPAZBLOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F13NO/c1-10(31,9-4-2-8(6-30)3-5-9)7-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2-5,31H,7H2,1H3.
What are the key properties of 4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonan-2-yl)benzonitrile?
4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonan-2-yl)benzonitrile has a molecular weight of 479.24 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonan-2-yl)benzonitrile is sourced from PubChem (CID 156764613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).