1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene

C26H16F6O — CID 130201925

IUPAC1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene
SMILESCc1ccc(-c2ccc(-c3cc(F)c(OCc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C26H16F6O/c1-14-2-4-16(5-3-14)17-6-7-19(20(27)10-17)18-11-23(30)26(24(31)12-18)33-13-15-8-21(28)25(32)22(29)9-15/h2-12H,13H2,1H3
InChIKeyXGRCTVICTGKELY-UHFFFAOYSA-N
MW458.40 g/mol
LogP7.74
Rot. Bonds5

About 1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene

1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene (PubChem CID 130201925) has the molecular formula C26H16F6O and a molecular weight of 458.40 g/mol. Its IUPAC name is 1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene
PubChem CID130201925
Molecular FormulaC26H16F6O
Molecular Weight458.40 g/mol
Exact Mass458.11
IUPAC Name1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene
SMILESCc1ccc(-c2ccc(-c3cc(F)c(OCc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C26H16F6O/c1-14-2-4-16(5-3-14)17-6-7-19(20(27)10-17)18-11-23(30)26(24(31)12-18)33-13-15-8-21(28)25(32)22(29)9-15/h2-12H,13H2,1H3
InChIKeyXGRCTVICTGKELY-UHFFFAOYSA-N
XLogP7.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.40
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]methoxy]-5-methylbenzene
CID 130203768
1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene
CID 90410644
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]benzene
CID 59814115
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]benzene
CID 158177832
1,3-difluoro-2-[[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-5-pentylbenzene
CID 130191414
5-(4-butyl-2-fluorophenyl)-1,3-difluoro-2-[(3,4,5-trifluorophenyl)methoxy]benzene;5-(4-butylphenyl)-1,3-difluoro-2-[(3,4,5-trifluorophenyl)methoxy]benzene;1,3-difluoro-5-(2-fluoro-4-pentylphenyl)-2-[(3,4,5-trifluorophenyl)methoxy]benzene;1,3-difluoro-5-(2-fluoro-4-propylphenyl)-2-[(3,4,5-trifluorophenyl)methoxy]benzene;1,3-difluoro-5-(4-pentylphenyl)-2-[(3,4,5-trifluorophenyl)methoxy]benzene;1,3-difluoro-5-(4-propylphenyl)-2-[(3,4,5-trifluorophenyl)methoxy]benzene;5-(4-ethyl-2-fluorophenyl)-1,3-difluoro-2-[(3,4,5-trifluorophenyl)methoxy]benzene;5-(4-ethylphenyl)-1,3-difluoro-2-[(3,4,5-trifluorophenyl)methoxy]benzene
CID 158353997
6-[[4-(4-ethyl-2-fluorophenyl)-2,6-difluorophenoxy]methyl]-1,2,3-trifluoronaphthalene
CID 134554724
tetrakis(2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]-5-ethyl-1,3-dioxane);bis(2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]-5-ethyloxane);tetrakis(2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-ethyl-1,3-dioxane)
CID 162096548
5-butyl-2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]oxane
CID 130191374
2-fluoro-1-[3-fluoro-4-(4-methylphenyl)phenyl]-4-(4-methylphenyl)benzene;methane
CID 161341950
1,3-difluoro-2-(fluoromethyl)-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 59557505
fluoromethane;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 161382729

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene?
The IUPAC name of 1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene (CID 130201925) is 1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene.
What is the SMILES notation for 1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene?
The canonical SMILES for 1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene is Cc1ccc(-c2ccc(-c3cc(F)c(OCc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene?
The InChIKey is XGRCTVICTGKELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F6O/c1-14-2-4-16(5-3-14)17-6-7-19(20(27)10-17)18-11-23(30)26(24(31)12-18)33-13-15-8-21(28)25(32)22(29)9-15/h2-12H,13H2,1H3.
What are the key properties of 1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene?
1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene has a molecular weight of 458.40 g/mol, XLogP of 7.74, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene is sourced from PubChem (CID 130201925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).