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

C25H25F3O2 — CID 54231348

IUPAC4-(difluoromethoxy)-2-fluoro-1-[4-(4-hexoxyphenyl)phenyl]benzene
SMILESCCCCCCOc1ccc(-c2ccc(-c3ccc(OC(F)F)cc3F)cc2)cc1
InChIInChI=1S/C25H25F3O2/c1-2-3-4-5-16-29-21-12-10-19(11-13-21)18-6-8-20(9-7-18)23-15-14-22(17-24(23)26)30-25(27)28/h6-15,17,25H,2-5,16H2,1H3
InChIKeyQJMCCKNBADXOKD-UHFFFAOYSA-N
MW414.47 g/mol
LogP7.72
Rot. Bonds10

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

4-(difluoromethoxy)-2-fluoro-1-[4-(4-hexoxyphenyl)phenyl]benzene (PubChem CID 54231348) has the molecular formula C25H25F3O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 4-(difluoromethoxy)-2-fluoro-1-[4-(4-hexoxyphenyl)phenyl]benzene.

Molecular Properties

Compound Name4-(difluoromethoxy)-2-fluoro-1-[4-(4-hexoxyphenyl)phenyl]benzene
PubChem CID54231348
Molecular FormulaC25H25F3O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name4-(difluoromethoxy)-2-fluoro-1-[4-(4-hexoxyphenyl)phenyl]benzene
SMILESCCCCCCOc1ccc(-c2ccc(-c3ccc(OC(F)F)cc3F)cc2)cc1
InChIInChI=1S/C25H25F3O2/c1-2-3-4-5-16-29-21-12-10-19(11-13-21)18-6-8-20(9-7-18)23-15-14-22(17-24(23)26)30-25(27)28/h6-15,17,25H,2-5,16H2,1H3
InChIKeyQJMCCKNBADXOKD-UHFFFAOYSA-N
XLogP7.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.47
LogP ≤ 57.72
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-octoxyphenyl)phenyl]benzene
CID 67798957
1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-heptoxyphenyl)phenyl]benzene
CID 67799885
1-[4-(difluoromethoxy)phenyl]-2-fluoro-4-(4-propoxyphenyl)benzene
CID 67799012
3-fluoro-4-(4-octoxyphenyl)phenol
CID 19430943
4-(4-decoxyphenyl)-3-fluorobenzoic acid
CID 15156905
2-fluoro-4-[3-fluoro-4-[(2R)-heptan-2-yl]oxyphenyl]-1-(4-octoxyphenyl)benzene
CID 14766271
2-fluoro-4-pentoxy-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 67797398
2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene
CID 19107947
1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
CID 67842431
1-(4-decoxyphenyl)-2,3-difluoro-4-[4-[(2R)-2-fluorooctoxy]phenyl]benzene
CID 101044437
1-[4-(difluoromethoxy)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 19436415
1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene
CID 19107879

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-2-fluoro-1-[4-(4-hexoxyphenyl)phenyl]benzene?
The IUPAC name of 4-(difluoromethoxy)-2-fluoro-1-[4-(4-hexoxyphenyl)phenyl]benzene (CID 54231348) is 4-(difluoromethoxy)-2-fluoro-1-[4-(4-hexoxyphenyl)phenyl]benzene.
What is the SMILES notation for 4-(difluoromethoxy)-2-fluoro-1-[4-(4-hexoxyphenyl)phenyl]benzene?
The canonical SMILES for 4-(difluoromethoxy)-2-fluoro-1-[4-(4-hexoxyphenyl)phenyl]benzene is CCCCCCOc1ccc(-c2ccc(-c3ccc(OC(F)F)cc3F)cc2)cc1.
What is the InChIKey of 4-(difluoromethoxy)-2-fluoro-1-[4-(4-hexoxyphenyl)phenyl]benzene?
The InChIKey is QJMCCKNBADXOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3O2/c1-2-3-4-5-16-29-21-12-10-19(11-13-21)18-6-8-20(9-7-18)23-15-14-22(17-24(23)26)30-25(27)28/h6-15,17,25H,2-5,16H2,1H3.
What are the key properties of 4-(difluoromethoxy)-2-fluoro-1-[4-(4-hexoxyphenyl)phenyl]benzene?
4-(difluoromethoxy)-2-fluoro-1-[4-(4-hexoxyphenyl)phenyl]benzene has a molecular weight of 414.47 g/mol, XLogP of 7.72, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-2-fluoro-1-[4-(4-hexoxyphenyl)phenyl]benzene is sourced from PubChem (CID 54231348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).