3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enal

C9H6F2O2 — CID 169459023

IUPAC3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enal
SMILESO=CC=Cc1c(F)cc(O)cc1F
InChIInChI=1S/C9H6F2O2/c10-8-4-6(13)5-9(11)7(8)2-1-3-12/h1-5,13H
InChIKeyLSTXXCIJEHZLPJ-UHFFFAOYSA-N
MW184.14 g/mol
LogP1.88
Rot. Bonds2

About 3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enal

3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enal (PubChem CID 169459023) has the molecular formula C9H6F2O2 and a molecular weight of 184.14 g/mol. Its IUPAC name is 3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enal.

Molecular Properties

Compound Name3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enal
PubChem CID169459023
Molecular FormulaC9H6F2O2
Molecular Weight184.14 g/mol
Exact Mass184.03
IUPAC Name3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enal
SMILESO=CC=Cc1c(F)cc(O)cc1F
InChIInChI=1S/C9H6F2O2/c10-8-4-6(13)5-9(11)7(8)2-1-3-12/h1-5,13H
InChIKeyLSTXXCIJEHZLPJ-UHFFFAOYSA-N
XLogP1.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.14
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enal?
The IUPAC name of 3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enal (CID 169459023) is 3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enal.
What is the SMILES notation for 3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enal?
The canonical SMILES for 3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enal is O=CC=Cc1c(F)cc(O)cc1F.
What is the InChIKey of 3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enal?
The InChIKey is LSTXXCIJEHZLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2O2/c10-8-4-6(13)5-9(11)7(8)2-1-3-12/h1-5,13H.
What are the key properties of 3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enal?
3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enal has a molecular weight of 184.14 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enal is sourced from PubChem (CID 169459023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).