2-fluoro-4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]-1-(trifluoromethoxy)benzene

C35H32F8O4 — CID 118245658

IUPAC2-fluoro-4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]-1-(trifluoromethoxy)benzene
SMILESFc1cc(-c2ccc(OCCCCCCCCCOc3ccc(-c4ccc(OC(F)(F)F)c(F)c4)cc3)cc2)ccc1OC(F)(F)F
InChIInChI=1S/C35H32F8O4/c36-30-22-26(12-18-32(30)46-34(38,39)40)24-8-14-28(15-9-24)44-20-6-4-2-1-3-5-7-21-45-29-16-10-25(11-17-29)27-13-19-33(31(37)23-27)47-35(41,42)43/h8-19,22-23H,1-7,20-21H2
InChIKeyOKBNZNJQVWVWJZ-UHFFFAOYSA-N
MW668.62 g/mol
LogP11.28
Rot. Bonds16

About 2-fluoro-4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]-1-(trifluoromethoxy)benzene

2-fluoro-4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]-1-(trifluoromethoxy)benzene (PubChem CID 118245658) has the molecular formula C35H32F8O4 and a molecular weight of 668.62 g/mol. Its IUPAC name is 2-fluoro-4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-fluoro-4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]-1-(trifluoromethoxy)benzene
PubChem CID118245658
Molecular FormulaC35H32F8O4
Molecular Weight668.62 g/mol
Exact Mass668.22
IUPAC Name2-fluoro-4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]-1-(trifluoromethoxy)benzene
SMILESFc1cc(-c2ccc(OCCCCCCCCCOc3ccc(-c4ccc(OC(F)(F)F)c(F)c4)cc3)cc2)ccc1OC(F)(F)F
InChIInChI=1S/C35H32F8O4/c36-30-22-26(12-18-32(30)46-34(38,39)40)24-8-14-28(15-9-24)44-20-6-4-2-1-3-5-7-21-45-29-16-10-25(11-17-29)27-13-19-33(31(37)23-27)47-35(41,42)43/h8-19,22-23H,1-7,20-21H2
InChIKeyOKBNZNJQVWVWJZ-UHFFFAOYSA-N
XLogP11.28
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.62
LogP ≤ 511.28
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

4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]benzonitrile
CID 118245666
2-fluoro-4-[4-[8-[4-(4-isocyanophenyl)phenoxy]octoxy]phenyl]-1-(trifluoromethoxy)benzene
CID 59583309
2-fluoro-1-(trifluoromethoxy)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 118845597
2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene
CID 56630470
2-chloro-4-(4-pentoxyphenyl)-1-(trifluoromethoxy)benzene
CID 91106726
4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenol
CID 90022757
5-(4-butoxyphenyl)-2-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-1,3-difluorobenzene
CID 59328856
1,2,3-trifluoro-5-[4-[9-[4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene
CID 102036463
1-fluoro-4-[4-[6-[2-[6-[4-(trifluoromethoxy)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]benzene
CID 102208232
2-fluoro-4-[4-(4-hexylphenyl)phenyl]-1-(trifluoromethoxy)benzene
CID 19436396
4-butoxy-1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenyl]phenoxy]methyl]-2-fluorobenzene
CID 59328546
4-[4-[amino-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methoxy]phenyl]benzonitrile
CID 139516373

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]-1-(trifluoromethoxy)benzene?
The IUPAC name of 2-fluoro-4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]-1-(trifluoromethoxy)benzene (CID 118245658) is 2-fluoro-4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-fluoro-4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]-1-(trifluoromethoxy)benzene?
The canonical SMILES for 2-fluoro-4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]-1-(trifluoromethoxy)benzene is Fc1cc(-c2ccc(OCCCCCCCCCOc3ccc(-c4ccc(OC(F)(F)F)c(F)c4)cc3)cc2)ccc1OC(F)(F)F.
What is the InChIKey of 2-fluoro-4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]-1-(trifluoromethoxy)benzene?
The InChIKey is OKBNZNJQVWVWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F8O4/c36-30-22-26(12-18-32(30)46-34(38,39)40)24-8-14-28(15-9-24)44-20-6-4-2-1-3-5-7-21-45-29-16-10-25(11-17-29)27-13-19-33(31(37)23-27)47-35(41,42)43/h8-19,22-23H,1-7,20-21H2.
What are the key properties of 2-fluoro-4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]-1-(trifluoromethoxy)benzene?
2-fluoro-4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]-1-(trifluoromethoxy)benzene has a molecular weight of 668.62 g/mol, XLogP of 11.28, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 118245658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).