1,3,4-trifluoro-2,5-bis(4-octoxyphenyl)benzene

C34H43F3O2 — CID 54492229

IUPAC1,3,4-trifluoro-2,5-bis(4-octoxyphenyl)benzene
SMILESCCCCCCCCOc1ccc(-c2cc(F)c(-c3ccc(OCCCCCCCC)cc3)c(F)c2F)cc1
InChIInChI=1S/C34H43F3O2/c1-3-5-7-9-11-13-23-38-28-19-15-26(16-20-28)30-25-31(35)32(34(37)33(30)36)27-17-21-29(22-18-27)39-24-14-12-10-8-6-4-2/h15-22,25H,3-14,23-24H2,1-2H3
InChIKeyXWNPOODTCUOAHM-UHFFFAOYSA-N
MW540.71 g/mol
LogP10.92
Rot. Bonds18

About 1,3,4-trifluoro-2,5-bis(4-octoxyphenyl)benzene

1,3,4-trifluoro-2,5-bis(4-octoxyphenyl)benzene (PubChem CID 54492229) has the molecular formula C34H43F3O2 and a molecular weight of 540.71 g/mol. Its IUPAC name is 1,3,4-trifluoro-2,5-bis(4-octoxyphenyl)benzene.

Molecular Properties

Compound Name1,3,4-trifluoro-2,5-bis(4-octoxyphenyl)benzene
PubChem CID54492229
Molecular FormulaC34H43F3O2
Molecular Weight540.71 g/mol
Exact Mass540.32
IUPAC Name1,3,4-trifluoro-2,5-bis(4-octoxyphenyl)benzene
SMILESCCCCCCCCOc1ccc(-c2cc(F)c(-c3ccc(OCCCCCCCC)cc3)c(F)c2F)cc1
InChIInChI=1S/C34H43F3O2/c1-3-5-7-9-11-13-23-38-28-19-15-26(16-20-28)30-25-31(35)32(34(37)33(30)36)27-17-21-29(22-18-27)39-24-14-12-10-8-6-4-2/h15-22,25H,3-14,23-24H2,1-2H3
InChIKeyXWNPOODTCUOAHM-UHFFFAOYSA-N
XLogP10.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene
CID 19107947
1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene
CID 19107879
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
1-(4-ethylphenyl)-2,3-difluoro-4-(4-pentoxyphenyl)benzene
CID 162480776
2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388550
3-fluoro-4-(4-octoxyphenyl)phenol
CID 19430943
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-propylphenyl)phenyl]benzene
CID 19107873
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
CID 19108037
2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene
CID 20665389
4-(difluoromethoxy)-2-fluoro-1-[4-(4-hexoxyphenyl)phenyl]benzene
CID 54231348
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189

Frequently Asked Questions

What is the IUPAC name of 1,3,4-trifluoro-2,5-bis(4-octoxyphenyl)benzene?
The IUPAC name of 1,3,4-trifluoro-2,5-bis(4-octoxyphenyl)benzene (CID 54492229) is 1,3,4-trifluoro-2,5-bis(4-octoxyphenyl)benzene.
What is the SMILES notation for 1,3,4-trifluoro-2,5-bis(4-octoxyphenyl)benzene?
The canonical SMILES for 1,3,4-trifluoro-2,5-bis(4-octoxyphenyl)benzene is CCCCCCCCOc1ccc(-c2cc(F)c(-c3ccc(OCCCCCCCC)cc3)c(F)c2F)cc1.
What is the InChIKey of 1,3,4-trifluoro-2,5-bis(4-octoxyphenyl)benzene?
The InChIKey is XWNPOODTCUOAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F3O2/c1-3-5-7-9-11-13-23-38-28-19-15-26(16-20-28)30-25-31(35)32(34(37)33(30)36)27-17-21-29(22-18-27)39-24-14-12-10-8-6-4-2/h15-22,25H,3-14,23-24H2,1-2H3.
What are the key properties of 1,3,4-trifluoro-2,5-bis(4-octoxyphenyl)benzene?
1,3,4-trifluoro-2,5-bis(4-octoxyphenyl)benzene has a molecular weight of 540.71 g/mol, XLogP of 10.92, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trifluoro-2,5-bis(4-octoxyphenyl)benzene is sourced from PubChem (CID 54492229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).