2,3-difluoro-1-(2-fluoro-4-methylphenyl)-4-octoxybenzene

C21H25F3O — CID 58500753

IUPAC2,3-difluoro-1-(2-fluoro-4-methylphenyl)-4-octoxybenzene
SMILESCCCCCCCCOc1ccc(-c2ccc(C)cc2F)c(F)c1F
InChIInChI=1S/C21H25F3O/c1-3-4-5-6-7-8-13-25-19-12-11-17(20(23)21(19)24)16-10-9-15(2)14-18(16)22/h9-12,14H,3-8,13H2,1-2H3
InChIKeyQUIYMQAPWKUBTF-UHFFFAOYSA-N
MW350.42 g/mol
LogP6.82
Rot. Bonds9

About 2,3-difluoro-1-(2-fluoro-4-methylphenyl)-4-octoxybenzene

2,3-difluoro-1-(2-fluoro-4-methylphenyl)-4-octoxybenzene (PubChem CID 58500753) has the molecular formula C21H25F3O and a molecular weight of 350.42 g/mol. Its IUPAC name is 2,3-difluoro-1-(2-fluoro-4-methylphenyl)-4-octoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-(2-fluoro-4-methylphenyl)-4-octoxybenzene
PubChem CID58500753
Molecular FormulaC21H25F3O
Molecular Weight350.42 g/mol
Exact Mass350.19
IUPAC Name2,3-difluoro-1-(2-fluoro-4-methylphenyl)-4-octoxybenzene
SMILESCCCCCCCCOc1ccc(-c2ccc(C)cc2F)c(F)c1F
InChIInChI=1S/C21H25F3O/c1-3-4-5-6-7-8-13-25-19-12-11-17(20(23)21(19)24)16-10-9-15(2)14-18(16)22/h9-12,14H,3-8,13H2,1-2H3
InChIKeyQUIYMQAPWKUBTF-UHFFFAOYSA-N
XLogP6.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.42
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-methylbenzene
CID 118188447
1-decoxy-2,3-difluoro-4-(2-fluoro-4-nonylphenyl)benzene
CID 70190083
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene
CID 125478760
2,3-difluoro-1-[4-[(2-fluoro-4-methylphenoxy)methyl]phenyl]-4-octoxybenzene
CID 58140915
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
1-butoxy-3-chloro-4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorobenzene
CID 125479169
2,3-difluoro-1-[4-(2-fluoro-4-methylphenyl)cyclohexyl]-4-heptoxybenzene
CID 58140715
1-(2-chloro-4-ethoxy-3-fluorophenyl)-2,3-difluoro-4-hexoxybenzene
CID 125478968
1-[4-(4-ethylphenyl)-3-fluorophenyl]-2,3-difluoro-4-hexoxybenzene
CID 121369845
2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene
CID 59874121
1-butoxy-2,3-difluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)benzene
CID 118191516
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene
CID 121369867

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-(2-fluoro-4-methylphenyl)-4-octoxybenzene?
The IUPAC name of 2,3-difluoro-1-(2-fluoro-4-methylphenyl)-4-octoxybenzene (CID 58500753) is 2,3-difluoro-1-(2-fluoro-4-methylphenyl)-4-octoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-(2-fluoro-4-methylphenyl)-4-octoxybenzene?
The canonical SMILES for 2,3-difluoro-1-(2-fluoro-4-methylphenyl)-4-octoxybenzene is CCCCCCCCOc1ccc(-c2ccc(C)cc2F)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-(2-fluoro-4-methylphenyl)-4-octoxybenzene?
The InChIKey is QUIYMQAPWKUBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3O/c1-3-4-5-6-7-8-13-25-19-12-11-17(20(23)21(19)24)16-10-9-15(2)14-18(16)22/h9-12,14H,3-8,13H2,1-2H3.
What are the key properties of 2,3-difluoro-1-(2-fluoro-4-methylphenyl)-4-octoxybenzene?
2,3-difluoro-1-(2-fluoro-4-methylphenyl)-4-octoxybenzene has a molecular weight of 350.42 g/mol, XLogP of 6.82, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-(2-fluoro-4-methylphenyl)-4-octoxybenzene is sourced from PubChem (CID 58500753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).