2-fluoro-4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]benzonitrile

C21H9F16NO — CID 101497715

IUPAC2-fluoro-4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1F
InChIInChI=1S/C21H9F16NO/c22-14-7-11(1-2-12(14)8-38)10-3-5-13(6-4-10)39-9-15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)37/h1-7H,9H2
InChIKeyQJJGPCROXMUBSW-UHFFFAOYSA-N
MW595.28 g/mol
LogP8.12
Rot. Bonds9

About 2-fluoro-4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]benzonitrile

2-fluoro-4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]benzonitrile (PubChem CID 101497715) has the molecular formula C21H9F16NO and a molecular weight of 595.28 g/mol. Its IUPAC name is 2-fluoro-4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]benzonitrile
PubChem CID101497715
Molecular FormulaC21H9F16NO
Molecular Weight595.28 g/mol
Exact Mass595.04
IUPAC Name2-fluoro-4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1F
InChIInChI=1S/C21H9F16NO/c22-14-7-11(1-2-12(14)8-38)10-3-5-13(6-4-10)39-9-15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)37/h1-7H,9H2
InChIKeyQJJGPCROXMUBSW-UHFFFAOYSA-N
XLogP8.12
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.28
LogP ≤ 58.12
H-Bond Donors ≤ 50
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 2-fluoro-4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]benzonitrile (CID 101497715) is 2-fluoro-4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]benzonitrile is N#Cc1ccc(-c2ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1F.
What is the InChIKey of 2-fluoro-4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]benzonitrile?
The InChIKey is QJJGPCROXMUBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9F16NO/c22-14-7-11(1-2-12(14)8-38)10-3-5-13(6-4-10)39-9-15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)37/h1-7H,9H2.
What are the key properties of 2-fluoro-4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]benzonitrile?
2-fluoro-4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]benzonitrile has a molecular weight of 595.28 g/mol, XLogP of 8.12, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]benzonitrile is sourced from PubChem (CID 101497715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).