2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methoxybenzene

C25H25F3O — CID 121369860

IUPAC2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methoxybenzene
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(OC)c(F)c3F)cc2F)cc1
InChIInChI=1S/C25H25F3O/c1-3-4-5-6-7-17-8-10-18(11-9-17)20-13-12-19(16-22(20)26)21-14-15-23(29-2)25(28)24(21)27/h8-16H,3-7H2,1-2H3
InChIKeyRPWMWQNRBKZDBJ-UHFFFAOYSA-N
MW398.47 g/mol
LogP7.57
Rot. Bonds8

About 2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methoxybenzene

2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methoxybenzene (PubChem CID 121369860) has the molecular formula C25H25F3O and a molecular weight of 398.47 g/mol. Its IUPAC name is 2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methoxybenzene
PubChem CID121369860
Molecular FormulaC25H25F3O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methoxybenzene
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(OC)c(F)c3F)cc2F)cc1
InChIInChI=1S/C25H25F3O/c1-3-4-5-6-7-17-8-10-18(11-9-17)20-13-12-19(16-22(20)26)21-14-15-23(29-2)25(28)24(21)27/h8-16H,3-7H2,1-2H3
InChIKeyRPWMWQNRBKZDBJ-UHFFFAOYSA-N
XLogP7.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 57.57
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

2,3-difluoro-1-[3-fluoro-4-(4-propylphenyl)phenyl]-4-methoxybenzene
CID 121369846
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene
CID 121369867
2,3-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-pentoxybenzene
CID 121369863
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methylbenzene
CID 121369897
1-[4-(4-ethylphenyl)-3-fluorophenyl]-2,3-difluoro-4-hexoxybenzene
CID 121369845
2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene
CID 10768709
1-butoxy-2,3-difluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1-butoxy-2,3-difluoro-4-[3-fluoro-4-(4-propylphenyl)phenyl]benzene;1-butoxy-4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorobenzene;1-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-4-ethoxy-2,3-difluorobenzene;1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-ethoxy-2,3-difluorobenzene;1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 159733897
1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637
1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 54557700
1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 54447288
2,4-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 165362771
2-fluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 59547087

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methoxybenzene?
The IUPAC name of 2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methoxybenzene (CID 121369860) is 2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methoxybenzene is CCCCCCc1ccc(-c2ccc(-c3ccc(OC)c(F)c3F)cc2F)cc1.
What is the InChIKey of 2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methoxybenzene?
The InChIKey is RPWMWQNRBKZDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3O/c1-3-4-5-6-7-17-8-10-18(11-9-17)20-13-12-19(16-22(20)26)21-14-15-23(29-2)25(28)24(21)27/h8-16H,3-7H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methoxybenzene?
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methoxybenzene has a molecular weight of 398.47 g/mol, XLogP of 7.57, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methoxybenzene is sourced from PubChem (CID 121369860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).