2-[5-(9-chlorononoxy)-2-fluorophenyl]-1,3-difluorobenzene

C21H24ClF3O — CID 21281285

IUPAC2-[5-(9-chlorononoxy)-2-fluorophenyl]-1,3-difluorobenzene
SMILESFc1ccc(OCCCCCCCCCCl)cc1-c1c(F)cccc1F
InChIInChI=1S/C21H24ClF3O/c22-13-6-4-2-1-3-5-7-14-26-16-11-12-18(23)17(15-16)21-19(24)9-8-10-20(21)25/h8-12,15H,1-7,13-14H2
InChIKeyGPROBALDAMERBN-UHFFFAOYSA-N
MW384.87 g/mol
LogP7.12
Rot. Bonds11

About 2-[5-(9-chlorononoxy)-2-fluorophenyl]-1,3-difluorobenzene

2-[5-(9-chlorononoxy)-2-fluorophenyl]-1,3-difluorobenzene (PubChem CID 21281285) has the molecular formula C21H24ClF3O and a molecular weight of 384.87 g/mol. Its IUPAC name is 2-[5-(9-chlorononoxy)-2-fluorophenyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[5-(9-chlorononoxy)-2-fluorophenyl]-1,3-difluorobenzene
PubChem CID21281285
Molecular FormulaC21H24ClF3O
Molecular Weight384.87 g/mol
Exact Mass384.15
IUPAC Name2-[5-(9-chlorononoxy)-2-fluorophenyl]-1,3-difluorobenzene
SMILESFc1ccc(OCCCCCCCCCCl)cc1-c1c(F)cccc1F
InChIInChI=1S/C21H24ClF3O/c22-13-6-4-2-1-3-5-7-14-26-16-11-12-18(23)17(15-16)21-19(24)9-8-10-20(21)25/h8-12,15H,1-7,13-14H2
InChIKeyGPROBALDAMERBN-UHFFFAOYSA-N
XLogP7.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.87
LogP ≤ 57.12
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 2-[5-(9-chlorononoxy)-2-fluorophenyl]-1,3-difluorobenzene?
The IUPAC name of 2-[5-(9-chlorononoxy)-2-fluorophenyl]-1,3-difluorobenzene (CID 21281285) is 2-[5-(9-chlorononoxy)-2-fluorophenyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-[5-(9-chlorononoxy)-2-fluorophenyl]-1,3-difluorobenzene?
The canonical SMILES for 2-[5-(9-chlorononoxy)-2-fluorophenyl]-1,3-difluorobenzene is Fc1ccc(OCCCCCCCCCCl)cc1-c1c(F)cccc1F.
What is the InChIKey of 2-[5-(9-chlorononoxy)-2-fluorophenyl]-1,3-difluorobenzene?
The InChIKey is GPROBALDAMERBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3O/c22-13-6-4-2-1-3-5-7-14-26-16-11-12-18(23)17(15-16)21-19(24)9-8-10-20(21)25/h8-12,15H,1-7,13-14H2.
What are the key properties of 2-[5-(9-chlorononoxy)-2-fluorophenyl]-1,3-difluorobenzene?
2-[5-(9-chlorononoxy)-2-fluorophenyl]-1,3-difluorobenzene has a molecular weight of 384.87 g/mol, XLogP of 7.12, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(9-chlorononoxy)-2-fluorophenyl]-1,3-difluorobenzene is sourced from PubChem (CID 21281285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).