1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene

C21H24F4O2 — CID 125478760

IUPAC1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene
SMILESCCCCCCOc1ccc(-c2ccc(OCCC)c(F)c2F)c(F)c1F
InChIInChI=1S/C21H24F4O2/c1-3-5-6-7-13-27-17-11-9-15(19(23)21(17)25)14-8-10-16(26-12-4-2)20(24)18(14)22/h8-11H,3-7,12-13H2,1-2H3
InChIKeyCKQBZQKTZOOYPC-UHFFFAOYSA-N
MW384.41 g/mol
LogP6.66
Rot. Bonds10

About 1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene

1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene (PubChem CID 125478760) has the molecular formula C21H24F4O2 and a molecular weight of 384.41 g/mol. Its IUPAC name is 1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene.

Molecular Properties

Compound Name1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene
PubChem CID125478760
Molecular FormulaC21H24F4O2
Molecular Weight384.41 g/mol
Exact Mass384.17
IUPAC Name1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene
SMILESCCCCCCOc1ccc(-c2ccc(OCCC)c(F)c2F)c(F)c1F
InChIInChI=1S/C21H24F4O2/c1-3-5-6-7-13-27-17-11-9-15(19(23)21(17)25)14-8-10-16(26-12-4-2)20(24)18(14)22/h8-11H,3-7,12-13H2,1-2H3
InChIKeyCKQBZQKTZOOYPC-UHFFFAOYSA-N
XLogP6.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.41
LogP ≤ 56.66
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-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-methylbenzene
CID 118188447
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
1-butoxy-3-chloro-4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorobenzene
CID 125479169
bis(1-butoxy-2,3-difluoro-4-methylbenzene);bis(2,3-difluoro-1-hexoxy-4-methylbenzene);bis(2,3-difluoro-1-methyl-4-pentoxybenzene);bis(2,3-difluoro-1-methyl-4-propoxybenzene)
CID 162113743
1-(2-chloro-4-ethoxy-3-fluorophenyl)-2,3-difluoro-4-hexoxybenzene
CID 125478968
2,3-difluoro-1-(2-fluoro-4-methylphenyl)-4-octoxybenzene
CID 58500753
1-butoxy-2,3-difluoro-4-octoxybenzene;bis(2,3-difluoro-1-heptoxy-4-propoxybenzene);2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene;1-ethoxy-2,3-difluoro-4-octoxybenzene
CID 158241991
1-butoxy-4-[4-(2,3-difluoro-4-octoxyphenyl)cyclohexa-1,4-dien-1-yl]-2,3-difluorobenzene
CID 141293741
1-decoxy-2,3-difluoro-4-(2-fluoro-4-nonylphenyl)benzene
CID 70190083
1-butoxy-2,3-difluoro-4-heptoxybenzene;1-butoxy-2,3-difluoro-4-hexoxybenzene;1-butoxy-2,3-difluoro-4-octoxybenzene;1-butoxy-2,3-difluoro-4-pentoxybenzene;2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene
CID 159048658
1,8-difluoro-2-heptoxy-7-pentoxy-9,10-dihydrophenanthrene
CID 21267371
2-decoxy-1,8-difluoro-7-hexoxy-9,10-dihydrophenanthrene
CID 21267463

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene?
The IUPAC name of 1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene (CID 125478760) is 1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene.
What is the SMILES notation for 1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene?
The canonical SMILES for 1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene is CCCCCCOc1ccc(-c2ccc(OCCC)c(F)c2F)c(F)c1F.
What is the InChIKey of 1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene?
The InChIKey is CKQBZQKTZOOYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4O2/c1-3-5-6-7-13-27-17-11-9-15(19(23)21(17)25)14-8-10-16(26-12-4-2)20(24)18(14)22/h8-11H,3-7,12-13H2,1-2H3.
What are the key properties of 1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene?
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene has a molecular weight of 384.41 g/mol, XLogP of 6.66, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene is sourced from PubChem (CID 125478760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).