1-(6-chlorohexoxy)-2,3,4,5,6-pentafluorobenzene

C12H12ClF5O — CID 55053092

IUPAC1-(6-chlorohexoxy)-2,3,4,5,6-pentafluorobenzene
SMILESFc1c(F)c(F)c(OCCCCCCCl)c(F)c1F
InChIInChI=1S/C12H12ClF5O/c13-5-3-1-2-4-6-19-12-10(17)8(15)7(14)9(16)11(12)18/h1-6H2
InChIKeyWNTRGDAYUATMBJ-UHFFFAOYSA-N
MW302.67 g/mol
LogP4.56
Rot. Bonds7

About 1-(6-chlorohexoxy)-2,3,4,5,6-pentafluorobenzene

1-(6-chlorohexoxy)-2,3,4,5,6-pentafluorobenzene (PubChem CID 55053092) has the molecular formula C12H12ClF5O and a molecular weight of 302.67 g/mol. Its IUPAC name is 1-(6-chlorohexoxy)-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-(6-chlorohexoxy)-2,3,4,5,6-pentafluorobenzene
PubChem CID55053092
Molecular FormulaC12H12ClF5O
Molecular Weight302.67 g/mol
Exact Mass302.05
IUPAC Name1-(6-chlorohexoxy)-2,3,4,5,6-pentafluorobenzene
SMILESFc1c(F)c(F)c(OCCCCCCCl)c(F)c1F
InChIInChI=1S/C12H12ClF5O/c13-5-3-1-2-4-6-19-12-10(17)8(15)7(14)9(16)11(12)18/h1-6H2
InChIKeyWNTRGDAYUATMBJ-UHFFFAOYSA-N
XLogP4.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.67
LogP ≤ 54.56
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'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-(6-chlorohexoxy)-2,3,4,5,6-pentafluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6-chlorohexoxy)-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-(6-chlorohexoxy)-2,3,4,5,6-pentafluorobenzene (CID 55053092) is 1-(6-chlorohexoxy)-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-(6-chlorohexoxy)-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-(6-chlorohexoxy)-2,3,4,5,6-pentafluorobenzene is Fc1c(F)c(F)c(OCCCCCCCl)c(F)c1F.
What is the InChIKey of 1-(6-chlorohexoxy)-2,3,4,5,6-pentafluorobenzene?
The InChIKey is WNTRGDAYUATMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF5O/c13-5-3-1-2-4-6-19-12-10(17)8(15)7(14)9(16)11(12)18/h1-6H2.
What are the key properties of 1-(6-chlorohexoxy)-2,3,4,5,6-pentafluorobenzene?
1-(6-chlorohexoxy)-2,3,4,5,6-pentafluorobenzene has a molecular weight of 302.67 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chlorohexoxy)-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 55053092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).