4-(4,4,5,5,5-pentafluoropentoxy)benzonitrile

C12H10F5NO — CID 98041773

IUPAC4-(4,4,5,5,5-pentafluoropentoxy)benzonitrile
SMILESN#Cc1ccc(OCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C12H10F5NO/c13-11(14,12(15,16)17)6-1-7-19-10-4-2-9(8-18)3-5-10/h2-5H,1,6-7H2
InChIKeySTNZXQMBXVAHLP-UHFFFAOYSA-N
MW279.21 g/mol
LogP3.91
Rot. Bonds5

About 4-(4,4,5,5,5-pentafluoropentoxy)benzonitrile

4-(4,4,5,5,5-pentafluoropentoxy)benzonitrile (PubChem CID 98041773) has the molecular formula C12H10F5NO and a molecular weight of 279.21 g/mol. Its IUPAC name is 4-(4,4,5,5,5-pentafluoropentoxy)benzonitrile.

Molecular Properties

Compound Name4-(4,4,5,5,5-pentafluoropentoxy)benzonitrile
PubChem CID98041773
Molecular FormulaC12H10F5NO
Molecular Weight279.21 g/mol
Exact Mass279.07
IUPAC Name4-(4,4,5,5,5-pentafluoropentoxy)benzonitrile
SMILESN#Cc1ccc(OCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C12H10F5NO/c13-11(14,12(15,16)17)6-1-7-19-10-4-2-9(8-18)3-5-10/h2-5H,1,6-7H2
InChIKeySTNZXQMBXVAHLP-UHFFFAOYSA-N
XLogP3.91
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4,4,5,5,5-pentafluoropentoxy)-4-propan-2-ylbenzene
CID 129166789
CID 88918404
CID 88918404
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
4-[3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propoxy]benzonitrile
CID 103864877
4-[3-(3,3-dimethylbutoxy)propoxy]benzonitrile
CID 66233382
4-(2-chloroethoxy)benzonitrile
CID 12503864
4-decoxybenzonitrile
CID 19021371
4-(5-hydroxypentoxy)benzonitrile
CID 62228630
4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]-2-[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]-2-pyridinyl]pyridine
CID 132565552
4-[2-(4-ethoxyphenoxy)ethoxy]benzonitrile
CID 43213507
4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzonitrile
CID 177395107
4-[2-(2-methoxyethoxy)ethoxy]benzonitrile
CID 43289507

Frequently Asked Questions

What is the IUPAC name of 4-(4,4,5,5,5-pentafluoropentoxy)benzonitrile?
The IUPAC name of 4-(4,4,5,5,5-pentafluoropentoxy)benzonitrile (CID 98041773) is 4-(4,4,5,5,5-pentafluoropentoxy)benzonitrile.
What is the SMILES notation for 4-(4,4,5,5,5-pentafluoropentoxy)benzonitrile?
The canonical SMILES for 4-(4,4,5,5,5-pentafluoropentoxy)benzonitrile is N#Cc1ccc(OCCCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-(4,4,5,5,5-pentafluoropentoxy)benzonitrile?
The InChIKey is STNZXQMBXVAHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F5NO/c13-11(14,12(15,16)17)6-1-7-19-10-4-2-9(8-18)3-5-10/h2-5H,1,6-7H2.
What are the key properties of 4-(4,4,5,5,5-pentafluoropentoxy)benzonitrile?
4-(4,4,5,5,5-pentafluoropentoxy)benzonitrile has a molecular weight of 279.21 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,5,5,5-pentafluoropentoxy)benzonitrile is sourced from PubChem (CID 98041773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).