2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene

C25H23F5O2 — CID 70388550

IUPAC2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
SMILESCCCCCCOc1ccc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)c(F)c2F)cc1
InChIInChI=1S/C25H23F5O2/c1-2-3-4-5-16-31-19-10-6-17(7-11-19)21-14-15-22(24(27)23(21)26)18-8-12-20(13-9-18)32-25(28,29)30/h6-15H,2-5,16H2,1H3
InChIKeyFRBZKCBICHTIQF-UHFFFAOYSA-N
MW450.45 g/mol
LogP8.16
Rot. Bonds9

About 2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene

2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene (PubChem CID 70388550) has the molecular formula C25H23F5O2 and a molecular weight of 450.45 g/mol. Its IUPAC name is 2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
PubChem CID70388550
Molecular FormulaC25H23F5O2
Molecular Weight450.45 g/mol
Exact Mass450.16
IUPAC Name2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
SMILESCCCCCCOc1ccc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)c(F)c2F)cc1
InChIInChI=1S/C25H23F5O2/c1-2-3-4-5-16-31-19-10-6-17(7-11-19)21-14-15-22(24(27)23(21)26)18-8-12-20(13-9-18)32-25(28,29)30/h6-15H,2-5,16H2,1H3
InChIKeyFRBZKCBICHTIQF-UHFFFAOYSA-N
XLogP8.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.45
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene
CID 19107947
2,3-difluoro-1-(4-hexylphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388526
1-(4-ethylphenyl)-2,3-difluoro-4-(4-pentoxyphenyl)benzene
CID 162480776
1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene
CID 19107879
2-fluoro-4-pentoxy-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 67797398
4-(4-decoxyphenyl)-2,3-difluorophenol
CID 19430954
1-(4-decoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene;2,3-difluoro-1-(4-nonoxyphenyl)-4-(4-pentylphenyl)benzene;1-(4-dodecoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 88626083
2-fluoro-1-(4-pentoxyphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 151633281
1-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(4-hexoxyphenyl)phenyl]benzene
CID 101067965
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-propylphenyl)phenyl]benzene
CID 19107873
1-butyl-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436412
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
CID 19108037

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene (CID 70388550) is 2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene is CCCCCCOc1ccc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)c(F)c2F)cc1.
What is the InChIKey of 2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene?
The InChIKey is FRBZKCBICHTIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F5O2/c1-2-3-4-5-16-31-19-10-6-17(7-11-19)21-14-15-22(24(27)23(21)26)18-8-12-20(13-9-18)32-25(28,29)30/h6-15H,2-5,16H2,1H3.
What are the key properties of 2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene?
2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene has a molecular weight of 450.45 g/mol, XLogP of 8.16, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 70388550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).