1-(difluoromethoxy)-4-(4-octoxyphenyl)benzene

C21H26F2O2 — CID 14765968

IUPAC1-(difluoromethoxy)-4-(4-octoxyphenyl)benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C21H26F2O2/c1-2-3-4-5-6-7-16-24-19-12-8-17(9-13-19)18-10-14-20(15-11-18)25-21(22)23/h8-15,21H,2-7,16H2,1H3
InChIKeyYNPJCGUPFBTLBL-UHFFFAOYSA-N
MW348.43 g/mol
LogP6.69
Rot. Bonds11

About 1-(difluoromethoxy)-4-(4-octoxyphenyl)benzene

1-(difluoromethoxy)-4-(4-octoxyphenyl)benzene (PubChem CID 14765968) has the molecular formula C21H26F2O2 and a molecular weight of 348.43 g/mol. Its IUPAC name is 1-(difluoromethoxy)-4-(4-octoxyphenyl)benzene.

Molecular Properties

Compound Name1-(difluoromethoxy)-4-(4-octoxyphenyl)benzene
PubChem CID14765968
Molecular FormulaC21H26F2O2
Molecular Weight348.43 g/mol
Exact Mass348.19
IUPAC Name1-(difluoromethoxy)-4-(4-octoxyphenyl)benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C21H26F2O2/c1-2-3-4-5-6-7-16-24-19-12-8-17(9-13-19)18-10-14-20(15-11-18)25-21(22)23/h8-15,21H,2-7,16H2,1H3
InChIKeyYNPJCGUPFBTLBL-UHFFFAOYSA-N
XLogP6.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.43
LogP ≤ 56.69
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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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-4-(4-octoxyphenyl)benzene?
The IUPAC name of 1-(difluoromethoxy)-4-(4-octoxyphenyl)benzene (CID 14765968) is 1-(difluoromethoxy)-4-(4-octoxyphenyl)benzene.
What is the SMILES notation for 1-(difluoromethoxy)-4-(4-octoxyphenyl)benzene?
The canonical SMILES for 1-(difluoromethoxy)-4-(4-octoxyphenyl)benzene is CCCCCCCCOc1ccc(-c2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of 1-(difluoromethoxy)-4-(4-octoxyphenyl)benzene?
The InChIKey is YNPJCGUPFBTLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2O2/c1-2-3-4-5-6-7-16-24-19-12-8-17(9-13-19)18-10-14-20(15-11-18)25-21(22)23/h8-15,21H,2-7,16H2,1H3.
What are the key properties of 1-(difluoromethoxy)-4-(4-octoxyphenyl)benzene?
1-(difluoromethoxy)-4-(4-octoxyphenyl)benzene has a molecular weight of 348.43 g/mol, XLogP of 6.69, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-4-(4-octoxyphenyl)benzene is sourced from PubChem (CID 14765968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).