4-[4-[6-(2,3,4,5,6-pentafluorophenoxy)hexoxy]phenyl]benzonitrile

C25H20F5NO2 — CID 86004959

IUPAC4-[4-[6-(2,3,4,5,6-pentafluorophenoxy)hexoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCCCCCCOc3c(F)c(F)c(F)c(F)c3F)cc2)cc1
InChIInChI=1S/C25H20F5NO2/c26-20-21(27)23(29)25(24(30)22(20)28)33-14-4-2-1-3-13-32-19-11-9-18(10-12-19)17-7-5-16(15-31)6-8-17/h5-12H,1-4,13-14H2
InChIKeyYPKCPVOCMQUEAP-UHFFFAOYSA-N
MW461.43 g/mol
LogP6.94
Rot. Bonds10

About 4-[4-[6-(2,3,4,5,6-pentafluorophenoxy)hexoxy]phenyl]benzonitrile

4-[4-[6-(2,3,4,5,6-pentafluorophenoxy)hexoxy]phenyl]benzonitrile (PubChem CID 86004959) has the molecular formula C25H20F5NO2 and a molecular weight of 461.43 g/mol. Its IUPAC name is 4-[4-[6-(2,3,4,5,6-pentafluorophenoxy)hexoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[6-(2,3,4,5,6-pentafluorophenoxy)hexoxy]phenyl]benzonitrile
PubChem CID86004959
Molecular FormulaC25H20F5NO2
Molecular Weight461.43 g/mol
Exact Mass461.14
IUPAC Name4-[4-[6-(2,3,4,5,6-pentafluorophenoxy)hexoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCCCCCCOc3c(F)c(F)c(F)c(F)c3F)cc2)cc1
InChIInChI=1S/C25H20F5NO2/c26-20-21(27)23(29)25(24(30)22(20)28)33-14-4-2-1-3-13-32-19-11-9-18(10-12-19)17-7-5-16(15-31)6-8-17/h5-12H,1-4,13-14H2
InChIKeyYPKCPVOCMQUEAP-UHFFFAOYSA-N
XLogP6.94
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.43
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
4-[4-(11-bromoundecoxy)phenyl]benzonitrile
CID 19768950
4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile
CID 102084171
4-[4-(4-aminobutoxy)phenyl]benzonitrile
CID 19035301
4-[4-(4-oct-7-ynoxyphenyl)phenyl]benzonitrile
CID 102424245
(4-cyanophenyl) 4-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)benzoate
CID 101203179
4-[4-(4-prop-2-enoxybutoxy)phenyl]benzonitrile
CID 69083579
4-(5-hydroxypentoxy)benzonitrile
CID 62228630
4-decoxybenzonitrile
CID 19021371
4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
CID 71401201
4-[4-[10-[dimethyl(trimethylsilyl)silyl]decoxy]phenyl]benzonitrile
CID 102198253
4-[4-[7-hydroxy-6-(hydroxymethyl)heptoxy]phenyl]benzonitrile
CID 100919075

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(2,3,4,5,6-pentafluorophenoxy)hexoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[6-(2,3,4,5,6-pentafluorophenoxy)hexoxy]phenyl]benzonitrile (CID 86004959) is 4-[4-[6-(2,3,4,5,6-pentafluorophenoxy)hexoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[6-(2,3,4,5,6-pentafluorophenoxy)hexoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[6-(2,3,4,5,6-pentafluorophenoxy)hexoxy]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(OCCCCCCOc3c(F)c(F)c(F)c(F)c3F)cc2)cc1.
What is the InChIKey of 4-[4-[6-(2,3,4,5,6-pentafluorophenoxy)hexoxy]phenyl]benzonitrile?
The InChIKey is YPKCPVOCMQUEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F5NO2/c26-20-21(27)23(29)25(24(30)22(20)28)33-14-4-2-1-3-13-32-19-11-9-18(10-12-19)17-7-5-16(15-31)6-8-17/h5-12H,1-4,13-14H2.
What are the key properties of 4-[4-[6-(2,3,4,5,6-pentafluorophenoxy)hexoxy]phenyl]benzonitrile?
4-[4-[6-(2,3,4,5,6-pentafluorophenoxy)hexoxy]phenyl]benzonitrile has a molecular weight of 461.43 g/mol, XLogP of 6.94, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(2,3,4,5,6-pentafluorophenoxy)hexoxy]phenyl]benzonitrile is sourced from PubChem (CID 86004959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).