1-butoxy-2-fluoro-4-[2-fluoro-4-(4-fluorophenyl)phenyl]benzene

C22H19F3O — CID 23391138

IUPAC1-butoxy-2-fluoro-4-[2-fluoro-4-(4-fluorophenyl)phenyl]benzene
SMILESCCCCOc1ccc(-c2ccc(-c3ccc(F)cc3)cc2F)cc1F
InChIInChI=1S/C22H19F3O/c1-2-3-12-26-22-11-7-17(14-21(22)25)19-10-6-16(13-20(19)24)15-4-8-18(23)9-5-15/h4-11,13-14H,2-3,12H2,1H3
InChIKeyIXRUUXFPHHJUIK-UHFFFAOYSA-N
MW356.39 g/mol
LogP6.62
Rot. Bonds6

About 1-butoxy-2-fluoro-4-[2-fluoro-4-(4-fluorophenyl)phenyl]benzene

1-butoxy-2-fluoro-4-[2-fluoro-4-(4-fluorophenyl)phenyl]benzene (PubChem CID 23391138) has the molecular formula C22H19F3O and a molecular weight of 356.39 g/mol. Its IUPAC name is 1-butoxy-2-fluoro-4-[2-fluoro-4-(4-fluorophenyl)phenyl]benzene.

Molecular Properties

Compound Name1-butoxy-2-fluoro-4-[2-fluoro-4-(4-fluorophenyl)phenyl]benzene
PubChem CID23391138
Molecular FormulaC22H19F3O
Molecular Weight356.39 g/mol
Exact Mass356.14
IUPAC Name1-butoxy-2-fluoro-4-[2-fluoro-4-(4-fluorophenyl)phenyl]benzene
SMILESCCCCOc1ccc(-c2ccc(-c3ccc(F)cc3)cc2F)cc1F
InChIInChI=1S/C22H19F3O/c1-2-3-12-26-22-11-7-17(14-21(22)25)19-10-6-16(13-20(19)24)15-4-8-18(23)9-5-15/h4-11,13-14H,2-3,12H2,1H3
InChIKeyIXRUUXFPHHJUIK-UHFFFAOYSA-N
XLogP6.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.39
LogP ≤ 56.62
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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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2-fluoro-4-[2-fluoro-4-(4-fluorophenyl)phenyl]benzene?
The IUPAC name of 1-butoxy-2-fluoro-4-[2-fluoro-4-(4-fluorophenyl)phenyl]benzene (CID 23391138) is 1-butoxy-2-fluoro-4-[2-fluoro-4-(4-fluorophenyl)phenyl]benzene.
What is the SMILES notation for 1-butoxy-2-fluoro-4-[2-fluoro-4-(4-fluorophenyl)phenyl]benzene?
The canonical SMILES for 1-butoxy-2-fluoro-4-[2-fluoro-4-(4-fluorophenyl)phenyl]benzene is CCCCOc1ccc(-c2ccc(-c3ccc(F)cc3)cc2F)cc1F.
What is the InChIKey of 1-butoxy-2-fluoro-4-[2-fluoro-4-(4-fluorophenyl)phenyl]benzene?
The InChIKey is IXRUUXFPHHJUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3O/c1-2-3-12-26-22-11-7-17(14-21(22)25)19-10-6-16(13-20(19)24)15-4-8-18(23)9-5-15/h4-11,13-14H,2-3,12H2,1H3.
What are the key properties of 1-butoxy-2-fluoro-4-[2-fluoro-4-(4-fluorophenyl)phenyl]benzene?
1-butoxy-2-fluoro-4-[2-fluoro-4-(4-fluorophenyl)phenyl]benzene has a molecular weight of 356.39 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2-fluoro-4-[2-fluoro-4-(4-fluorophenyl)phenyl]benzene is sourced from PubChem (CID 23391138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).