1-(8-chlorooctoxy)-2,4-difluoro-3-phenylbenzene

C20H23ClF2O — CID 21281167

IUPAC1-(8-chlorooctoxy)-2,4-difluoro-3-phenylbenzene
SMILESFc1ccc(OCCCCCCCCCl)c(F)c1-c1ccccc1
InChIInChI=1S/C20H23ClF2O/c21-14-8-3-1-2-4-9-15-24-18-13-12-17(22)19(20(18)23)16-10-6-5-7-11-16/h5-7,10-13H,1-4,8-9,14-15H2
InChIKeyDYAANTQZBUNXDJ-UHFFFAOYSA-N
MW352.85 g/mol
LogP6.59
Rot. Bonds10

About 1-(8-chlorooctoxy)-2,4-difluoro-3-phenylbenzene

1-(8-chlorooctoxy)-2,4-difluoro-3-phenylbenzene (PubChem CID 21281167) has the molecular formula C20H23ClF2O and a molecular weight of 352.85 g/mol. Its IUPAC name is 1-(8-chlorooctoxy)-2,4-difluoro-3-phenylbenzene.

Molecular Properties

Compound Name1-(8-chlorooctoxy)-2,4-difluoro-3-phenylbenzene
PubChem CID21281167
Molecular FormulaC20H23ClF2O
Molecular Weight352.85 g/mol
Exact Mass352.14
IUPAC Name1-(8-chlorooctoxy)-2,4-difluoro-3-phenylbenzene
SMILESFc1ccc(OCCCCCCCCCl)c(F)c1-c1ccccc1
InChIInChI=1S/C20H23ClF2O/c21-14-8-3-1-2-4-9-15-24-18-13-12-17(22)19(20(18)23)16-10-6-5-7-11-16/h5-7,10-13H,1-4,8-9,14-15H2
InChIKeyDYAANTQZBUNXDJ-UHFFFAOYSA-N
XLogP6.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.85
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(8-chlorooctoxy)-2,4-difluoro-3-phenylbenzene?
The IUPAC name of 1-(8-chlorooctoxy)-2,4-difluoro-3-phenylbenzene (CID 21281167) is 1-(8-chlorooctoxy)-2,4-difluoro-3-phenylbenzene.
What is the SMILES notation for 1-(8-chlorooctoxy)-2,4-difluoro-3-phenylbenzene?
The canonical SMILES for 1-(8-chlorooctoxy)-2,4-difluoro-3-phenylbenzene is Fc1ccc(OCCCCCCCCCl)c(F)c1-c1ccccc1.
What is the InChIKey of 1-(8-chlorooctoxy)-2,4-difluoro-3-phenylbenzene?
The InChIKey is DYAANTQZBUNXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF2O/c21-14-8-3-1-2-4-9-15-24-18-13-12-17(22)19(20(18)23)16-10-6-5-7-11-16/h5-7,10-13H,1-4,8-9,14-15H2.
What are the key properties of 1-(8-chlorooctoxy)-2,4-difluoro-3-phenylbenzene?
1-(8-chlorooctoxy)-2,4-difluoro-3-phenylbenzene has a molecular weight of 352.85 g/mol, XLogP of 6.59, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chlorooctoxy)-2,4-difluoro-3-phenylbenzene is sourced from PubChem (CID 21281167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).