(4-cyanophenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzoate

C21H8F15NO2 — CID 71320861

IUPAC(4-cyanophenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzoate
SMILESN#Cc1ccc(OC(=O)c2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H8F15NO2/c22-15(23,12-5-3-11(4-6-12)14(38)39-13-7-1-10(9-37)2-8-13)16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)21(34,35)36/h1-8H
InChIKeyFGHWXCHFYKPHFB-UHFFFAOYSA-N
MW591.27 g/mol
LogP7.61
Rot. Bonds8

About (4-cyanophenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzoate

(4-cyanophenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzoate (PubChem CID 71320861) has the molecular formula C21H8F15NO2 and a molecular weight of 591.27 g/mol. Its IUPAC name is (4-cyanophenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzoate
PubChem CID71320861
Molecular FormulaC21H8F15NO2
Molecular Weight591.27 g/mol
Exact Mass591.03
IUPAC Name(4-cyanophenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzoate
SMILESN#Cc1ccc(OC(=O)c2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H8F15NO2/c22-15(23,12-5-3-11(4-6-12)14(38)39-13-7-1-10(9-37)2-8-13)16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)21(34,35)36/h1-8H
InChIKeyFGHWXCHFYKPHFB-UHFFFAOYSA-N
XLogP7.61
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.27
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoyl]oxyphenyl]iminomethyl]phenyl] 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoate
CID 101009620
(4-bromophenyl) 4-cyanobenzoate
CID 2667092
(4-cyanophenyl) 4-bromobenzoate
CID 7741401
methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoate
CID 71320857
(4-carbamoylphenyl) 4-cyanobenzoate
CID 8803287
[4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate
CID 101015731
[4-[(4-cyanophenyl)methylideneamino]phenyl] 4-(trifluoromethyl)benzoate
CID 102302311
4-[1,1,2,2,3,4,4,4-octafluoro-3-(trifluoromethyl)butyl]benzonitrile
CID 139653198
(4-cyanophenyl) 3-fluoro-4-(trifluoromethyl)benzoate
CID 91730951
[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] 2-sulfanylprop-2-enoate
CID 150615601
(4-cyanophenyl) 4-ethoxybenzoate;ethene;tungsten(2+)
CID 21138388
(4-cyanophenyl) 2-(trifluoromethyl)benzoate
CID 532427

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzoate?
The IUPAC name of (4-cyanophenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzoate (CID 71320861) is (4-cyanophenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzoate.
What is the SMILES notation for (4-cyanophenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzoate?
The canonical SMILES for (4-cyanophenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzoate is N#Cc1ccc(OC(=O)c2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of (4-cyanophenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzoate?
The InChIKey is FGHWXCHFYKPHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H8F15NO2/c22-15(23,12-5-3-11(4-6-12)14(38)39-13-7-1-10(9-37)2-8-13)16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)21(34,35)36/h1-8H.
What are the key properties of (4-cyanophenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzoate?
(4-cyanophenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzoate has a molecular weight of 591.27 g/mol, XLogP of 7.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzoate is sourced from PubChem (CID 71320861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).