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

C16H10F13NO — CID 162347991

IUPAC4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxy-2-methyloctyl)benzonitrile
SMILESCC(C(O)c1ccc(C#N)cc1)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)9-4-2-8(6-30)3-5-9)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
InChIKeyCJEKWOSKLKPWQV-UHFFFAOYSA-N
MW479.24 g/mol
LogP5.97
Rot. Bonds7

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

4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxy-2-methyloctyl)benzonitrile (PubChem CID 162347991) has the molecular formula C16H10F13NO and a molecular weight of 479.24 g/mol. Its IUPAC name is 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxy-2-methyloctyl)benzonitrile.

Molecular Properties

Compound Name4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxy-2-methyloctyl)benzonitrile
PubChem CID162347991
Molecular FormulaC16H10F13NO
Molecular Weight479.24 g/mol
Exact Mass479.06
IUPAC Name4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxy-2-methyloctyl)benzonitrile
SMILESCC(C(O)c1ccc(C#N)cc1)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)9-4-2-8(6-30)3-5-9)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
InChIKeyCJEKWOSKLKPWQV-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'}

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Related Compounds

2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxy-2-methyloctyl)benzonitrile
CID 162347875
4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile
CID 10912374
1-(3-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol
CID 162347531
1-(2-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol
CID 162347557
4-[1,3,3,4,4,4-hexafluoro-2,2-bis(trifluoromethyl)butyl]benzonitrile
CID 139245514
1-(3-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol
CID 162347411
4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane
CID 143811392
4-(2,4-dihydroxypentan-3-yl)benzonitrile;iron
CID 169008870
4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonan-2-yl)benzonitrile
CID 156764613
4-(1-cyano-2-hydroxypropyl)benzonitrile
CID 90078922
1-(2-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol
CID 162348223
4-[(2R)-3-methylbutan-2-yl]benzonitrile
CID 89060357

Frequently Asked Questions

What is the IUPAC name of 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxy-2-methyloctyl)benzonitrile?
The IUPAC name of 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxy-2-methyloctyl)benzonitrile (CID 162347991) is 4-(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 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxy-2-methyloctyl)benzonitrile?
The canonical SMILES for 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxy-2-methyloctyl)benzonitrile is CC(C(O)c1ccc(C#N)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxy-2-methyloctyl)benzonitrile?
The InChIKey is CJEKWOSKLKPWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F13NO/c1-7(10(31)9-4-2-8(6-30)3-5-9)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 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxy-2-methyloctyl)benzonitrile?
4-(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 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxy-2-methyloctyl)benzonitrile is sourced from PubChem (CID 162347991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).