2-(2-chloro-4,5-dihydroxyphenyl)-2-fluoroacetaldehyde

C8H6ClFO3 — CID 105456921

IUPAC2-(2-chloro-4,5-dihydroxyphenyl)-2-fluoroacetaldehyde
SMILESO=CC(F)c1cc(O)c(O)cc1Cl
InChIInChI=1S/C8H6ClFO3/c9-5-2-8(13)7(12)1-4(5)6(10)3-11/h1-3,6,12-13H
InChIKeyZEGXHLIZKCMRLX-UHFFFAOYSA-N
MW204.58 g/mol
LogP1.96
Rot. Bonds2

About 2-(2-chloro-4,5-dihydroxyphenyl)-2-fluoroacetaldehyde

2-(2-chloro-4,5-dihydroxyphenyl)-2-fluoroacetaldehyde (PubChem CID 105456921) has the molecular formula C8H6ClFO3 and a molecular weight of 204.58 g/mol. Its IUPAC name is 2-(2-chloro-4,5-dihydroxyphenyl)-2-fluoroacetaldehyde.

Molecular Properties

Compound Name2-(2-chloro-4,5-dihydroxyphenyl)-2-fluoroacetaldehyde
PubChem CID105456921
Molecular FormulaC8H6ClFO3
Molecular Weight204.58 g/mol
Exact Mass204.00
IUPAC Name2-(2-chloro-4,5-dihydroxyphenyl)-2-fluoroacetaldehyde
SMILESO=CC(F)c1cc(O)c(O)cc1Cl
InChIInChI=1S/C8H6ClFO3/c9-5-2-8(13)7(12)1-4(5)6(10)3-11/h1-3,6,12-13H
InChIKeyZEGXHLIZKCMRLX-UHFFFAOYSA-N
XLogP1.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.58
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4,5-dihydroxyphenyl)-2-fluoroacetaldehyde?
The IUPAC name of 2-(2-chloro-4,5-dihydroxyphenyl)-2-fluoroacetaldehyde (CID 105456921) is 2-(2-chloro-4,5-dihydroxyphenyl)-2-fluoroacetaldehyde.
What is the SMILES notation for 2-(2-chloro-4,5-dihydroxyphenyl)-2-fluoroacetaldehyde?
The canonical SMILES for 2-(2-chloro-4,5-dihydroxyphenyl)-2-fluoroacetaldehyde is O=CC(F)c1cc(O)c(O)cc1Cl.
What is the InChIKey of 2-(2-chloro-4,5-dihydroxyphenyl)-2-fluoroacetaldehyde?
The InChIKey is ZEGXHLIZKCMRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFO3/c9-5-2-8(13)7(12)1-4(5)6(10)3-11/h1-3,6,12-13H.
What are the key properties of 2-(2-chloro-4,5-dihydroxyphenyl)-2-fluoroacetaldehyde?
2-(2-chloro-4,5-dihydroxyphenyl)-2-fluoroacetaldehyde has a molecular weight of 204.58 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4,5-dihydroxyphenyl)-2-fluoroacetaldehyde is sourced from PubChem (CID 105456921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).