4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]benzonitrile

C35H33F4NO3 — CID 118245666

IUPAC4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCCCCCCCCCOc3ccc(-c4ccc(OC(F)(F)F)c(F)c4)cc3)cc2)cc1
InChIInChI=1S/C35H33F4NO3/c36-33-24-30(16-21-34(33)43-35(37,38)39)29-14-19-32(20-15-29)42-23-7-5-3-1-2-4-6-22-41-31-17-12-28(13-18-31)27-10-8-26(25-40)9-11-27/h8-21,24H,1-7,22-23H2
InChIKeyDUHFGGQVBZRSRN-UHFFFAOYSA-N
MW591.65 g/mol
LogP10.12
Rot. Bonds15

About 4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]benzonitrile

4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]benzonitrile (PubChem CID 118245666) has the molecular formula C35H33F4NO3 and a molecular weight of 591.65 g/mol. Its IUPAC name is 4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]benzonitrile
PubChem CID118245666
Molecular FormulaC35H33F4NO3
Molecular Weight591.65 g/mol
Exact Mass591.24
IUPAC Name4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCCCCCCCCCOc3ccc(-c4ccc(OC(F)(F)F)c(F)c4)cc3)cc2)cc1
InChIInChI=1S/C35H33F4NO3/c36-33-24-30(16-21-34(33)43-35(37,38)39)29-14-19-32(20-15-29)42-23-7-5-3-1-2-4-6-22-41-31-17-12-28(13-18-31)27-10-8-26(25-40)9-11-27/h8-21,24H,1-7,22-23H2
InChIKeyDUHFGGQVBZRSRN-UHFFFAOYSA-N
XLogP10.12
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.65
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]-1-(trifluoromethoxy)benzene
CID 118245658
2-fluoro-4-[4-[8-[4-(4-isocyanophenyl)phenoxy]octoxy]phenyl]-1-(trifluoromethoxy)benzene
CID 59583309
4-[4-[amino-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methoxy]phenyl]benzonitrile
CID 139516373
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
2-fluoro-1-(trifluoromethoxy)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 118845597
4-[3-fluoro-4-(3-iodopropoxy)phenyl]benzonitrile
CID 131868826
4-[4-[4-[12-[12-[4-[4-(4-cyanophenyl)-3-fluorophenyl]phenoxy]dodecyldisulfanyl]dodecoxy]phenyl]-2-fluorophenyl]benzonitrile
CID 12040615
4-[4-[6-(2,3,4,5,6-pentafluorophenoxy)hexoxy]phenyl]benzonitrile
CID 86004959
4-[2-(4-cyanophenoxy)ethoxy]-3-fluorobenzonitrile
CID 103792210
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-(9-bromononoxy)phenyl]-2-fluorobenzonitrile
CID 118260666

Frequently Asked Questions

What is the IUPAC name of 4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]benzonitrile (CID 118245666) is 4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(OCCCCCCCCCOc3ccc(-c4ccc(OC(F)(F)F)c(F)c4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]benzonitrile?
The InChIKey is DUHFGGQVBZRSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F4NO3/c36-33-24-30(16-21-34(33)43-35(37,38)39)29-14-19-32(20-15-29)42-23-7-5-3-1-2-4-6-22-41-31-17-12-28(13-18-31)27-10-8-26(25-40)9-11-27/h8-21,24H,1-7,22-23H2.
What are the key properties of 4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]benzonitrile?
4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]benzonitrile has a molecular weight of 591.65 g/mol, XLogP of 10.12, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]benzonitrile is sourced from PubChem (CID 118245666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).