1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-octoxyphenyl)phenyl]benzene

C27H28F4O2 — CID 67798957

IUPAC1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-octoxyphenyl)phenyl]benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(OC(F)F)c(F)c3)cc2F)cc1
InChIInChI=1S/C27H28F4O2/c1-2-3-4-5-6-7-16-32-22-12-8-19(9-13-22)23-14-10-20(17-24(23)28)21-11-15-26(25(29)18-21)33-27(30)31/h8-15,17-18,27H,2-7,16H2,1H3
InChIKeyALQTUCVKSGIXIT-UHFFFAOYSA-N
MW460.51 g/mol
LogP8.64
Rot. Bonds12

About 1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-octoxyphenyl)phenyl]benzene

1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-octoxyphenyl)phenyl]benzene (PubChem CID 67798957) has the molecular formula C27H28F4O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is 1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-octoxyphenyl)phenyl]benzene.

Molecular Properties

Compound Name1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-octoxyphenyl)phenyl]benzene
PubChem CID67798957
Molecular FormulaC27H28F4O2
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC Name1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-octoxyphenyl)phenyl]benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(OC(F)F)c(F)c3)cc2F)cc1
InChIInChI=1S/C27H28F4O2/c1-2-3-4-5-6-7-16-32-22-12-8-19(9-13-22)23-14-10-20(17-24(23)28)21-11-15-26(25(29)18-21)33-27(30)31/h8-15,17-18,27H,2-7,16H2,1H3
InChIKeyALQTUCVKSGIXIT-UHFFFAOYSA-N
XLogP8.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.51
LogP ≤ 58.64
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

1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-heptoxyphenyl)phenyl]benzene
CID 67799885
2-fluoro-4-[3-fluoro-4-[(2R)-heptan-2-yl]oxyphenyl]-1-(4-octoxyphenyl)benzene
CID 14766271
4-(difluoromethoxy)-2-fluoro-1-[4-(4-hexoxyphenyl)phenyl]benzene
CID 54231348
1-[4-(difluoromethoxy)phenyl]-2-fluoro-4-(4-propoxyphenyl)benzene
CID 67799012
2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene
CID 56630470
3-fluoro-4-(4-octoxyphenyl)phenol
CID 19430943
1-[4-(difluoromethoxy)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 19436415
1-(difluoromethoxy)-4-[4-(4-ethylphenyl)-2-fluorophenyl]-2-fluorobenzene
CID 67798587
2-fluoro-1-(3-fluoro-4-tridecoxyphenyl)-4-[4-[2-(4-hept-6-enoxyphenyl)ethenyl]phenyl]benzene
CID 88591310
4-(4-decoxyphenyl)-3-fluorobenzoic acid
CID 15156905
1-butoxy-2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 23391139
1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
CID 67842431

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-octoxyphenyl)phenyl]benzene?
The IUPAC name of 1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-octoxyphenyl)phenyl]benzene (CID 67798957) is 1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-octoxyphenyl)phenyl]benzene.
What is the SMILES notation for 1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-octoxyphenyl)phenyl]benzene?
The canonical SMILES for 1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-octoxyphenyl)phenyl]benzene is CCCCCCCCOc1ccc(-c2ccc(-c3ccc(OC(F)F)c(F)c3)cc2F)cc1.
What is the InChIKey of 1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-octoxyphenyl)phenyl]benzene?
The InChIKey is ALQTUCVKSGIXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4O2/c1-2-3-4-5-6-7-16-32-22-12-8-19(9-13-22)23-14-10-20(17-24(23)28)21-11-15-26(25(29)18-21)33-27(30)31/h8-15,17-18,27H,2-7,16H2,1H3.
What are the key properties of 1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-octoxyphenyl)phenyl]benzene?
1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-octoxyphenyl)phenyl]benzene has a molecular weight of 460.51 g/mol, XLogP of 8.64, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-octoxyphenyl)phenyl]benzene is sourced from PubChem (CID 67798957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).