4-chloro-6-fluorocyclohexa-1,5-diene-1,4-diol

C6H6ClFO2 — CID 70199417

IUPAC4-chloro-6-fluorocyclohexa-1,5-diene-1,4-diol
SMILESOC1=CCC(O)(Cl)C=C1F
InChIInChI=1S/C6H6ClFO2/c7-6(10)2-1-5(9)4(8)3-6/h1,3,9-10H,2H2
InChIKeyKUCGOXFAZMGWRB-UHFFFAOYSA-N
MW164.56 g/mol
LogP1.61
Rot. Bonds

About 4-chloro-6-fluorocyclohexa-1,5-diene-1,4-diol

4-chloro-6-fluorocyclohexa-1,5-diene-1,4-diol (PubChem CID 70199417) has the molecular formula C6H6ClFO2 and a molecular weight of 164.56 g/mol. Its IUPAC name is 4-chloro-6-fluorocyclohexa-1,5-diene-1,4-diol.

Molecular Properties

Compound Name4-chloro-6-fluorocyclohexa-1,5-diene-1,4-diol
PubChem CID70199417
Molecular FormulaC6H6ClFO2
Molecular Weight164.56 g/mol
Exact Mass164.00
IUPAC Name4-chloro-6-fluorocyclohexa-1,5-diene-1,4-diol
SMILESOC1=CCC(O)(Cl)C=C1F
InChIInChI=1S/C6H6ClFO2/c7-6(10)2-1-5(9)4(8)3-6/h1,3,9-10H,2H2
InChIKeyKUCGOXFAZMGWRB-UHFFFAOYSA-N
XLogP1.61
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.56
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-fluorocyclohexa-1,5-diene-1,4-diol?
The IUPAC name of 4-chloro-6-fluorocyclohexa-1,5-diene-1,4-diol (CID 70199417) is 4-chloro-6-fluorocyclohexa-1,5-diene-1,4-diol.
What is the SMILES notation for 4-chloro-6-fluorocyclohexa-1,5-diene-1,4-diol?
The canonical SMILES for 4-chloro-6-fluorocyclohexa-1,5-diene-1,4-diol is OC1=CCC(O)(Cl)C=C1F.
What is the InChIKey of 4-chloro-6-fluorocyclohexa-1,5-diene-1,4-diol?
The InChIKey is KUCGOXFAZMGWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClFO2/c7-6(10)2-1-5(9)4(8)3-6/h1,3,9-10H,2H2.
What are the key properties of 4-chloro-6-fluorocyclohexa-1,5-diene-1,4-diol?
4-chloro-6-fluorocyclohexa-1,5-diene-1,4-diol has a molecular weight of 164.56 g/mol, XLogP of 1.61, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-fluorocyclohexa-1,5-diene-1,4-diol is sourced from PubChem (CID 70199417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).