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

C24H20F6O — CID 130191414

IUPAC1,3-difluoro-2-[[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-5-pentylbenzene
SMILESCCCCCc1cc(F)c(OCc2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C24H20F6O/c1-2-3-4-5-14-8-21(28)24(22(29)9-14)31-13-15-6-7-17(18(25)10-15)16-11-19(26)23(30)20(27)12-16/h6-12H,2-5,13H2,1H3
InChIKeyKAZIVJMNFBFITQ-UHFFFAOYSA-N
MW438.41 g/mol
LogP7.50
Rot. Bonds8

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

1,3-difluoro-2-[[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-5-pentylbenzene (PubChem CID 130191414) has the molecular formula C24H20F6O and a molecular weight of 438.41 g/mol. Its IUPAC name is 1,3-difluoro-2-[[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-5-pentylbenzene.

Molecular Properties

Compound Name1,3-difluoro-2-[[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-5-pentylbenzene
PubChem CID130191414
Molecular FormulaC24H20F6O
Molecular Weight438.41 g/mol
Exact Mass438.14
IUPAC Name1,3-difluoro-2-[[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-5-pentylbenzene
SMILESCCCCCc1cc(F)c(OCc2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C24H20F6O/c1-2-3-4-5-14-8-21(28)24(22(29)9-14)31-13-15-6-7-17(18(25)10-15)16-11-19(26)23(30)20(27)12-16/h6-12H,2-5,13H2,1H3
InChIKeyKAZIVJMNFBFITQ-UHFFFAOYSA-N
XLogP7.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.41
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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
1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene
CID 90410644
1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]-5-pentylbenzene
CID 130191423
6-[[4-(4-ethyl-2-fluorophenyl)-2,6-difluorophenoxy]methyl]-1,2,3-trifluoronaphthalene
CID 134554724
1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene
CID 130201925
1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]methoxy]-5-methylbenzene
CID 130203768
1-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118593552
2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 130191393
5-butyl-1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]benzene
CID 130191421
6-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-1,2,3-trifluoronaphthalene
CID 139846986
5-[4-[4-(4-butylphenyl)-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene;5-[4-[4-(4-ethylphenyl)-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]benzene
CID 159306638
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]phenyl]benzene
CID 59329528

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-[[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-5-pentylbenzene?
The IUPAC name of 1,3-difluoro-2-[[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-5-pentylbenzene (CID 130191414) is 1,3-difluoro-2-[[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-5-pentylbenzene.
What is the SMILES notation for 1,3-difluoro-2-[[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-5-pentylbenzene?
The canonical SMILES for 1,3-difluoro-2-[[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-5-pentylbenzene is CCCCCc1cc(F)c(OCc2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)c(F)c1.
What is the InChIKey of 1,3-difluoro-2-[[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-5-pentylbenzene?
The InChIKey is KAZIVJMNFBFITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6O/c1-2-3-4-5-14-8-21(28)24(22(29)9-14)31-13-15-6-7-17(18(25)10-15)16-11-19(26)23(30)20(27)12-16/h6-12H,2-5,13H2,1H3.
What are the key properties of 1,3-difluoro-2-[[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-5-pentylbenzene?
1,3-difluoro-2-[[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-5-pentylbenzene has a molecular weight of 438.41 g/mol, XLogP of 7.50, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-[[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-5-pentylbenzene is sourced from PubChem (CID 130191414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).