2-(3,4-dihydroxyphenyl)-2-fluoroacetaldehyde

C8H7FO3 — CID 105434348

IUPAC2-(3,4-dihydroxyphenyl)-2-fluoroacetaldehyde
SMILESO=CC(F)c1ccc(O)c(O)c1
InChIInChI=1S/C8H7FO3/c9-6(4-10)5-1-2-7(11)8(12)3-5/h1-4,6,11-12H
InChIKeyBPWLFPDMZXZJQU-UHFFFAOYSA-N
MW170.14 g/mol
LogP1.31
Rot. Bonds2

About 2-(3,4-dihydroxyphenyl)-2-fluoroacetaldehyde

2-(3,4-dihydroxyphenyl)-2-fluoroacetaldehyde (PubChem CID 105434348) has the molecular formula C8H7FO3 and a molecular weight of 170.14 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-2-fluoroacetaldehyde.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-2-fluoroacetaldehyde
PubChem CID105434348
Molecular FormulaC8H7FO3
Molecular Weight170.14 g/mol
Exact Mass170.04
IUPAC Name2-(3,4-dihydroxyphenyl)-2-fluoroacetaldehyde
SMILESO=CC(F)c1ccc(O)c(O)c1
InChIInChI=1S/C8H7FO3/c9-6(4-10)5-1-2-7(11)8(12)3-5/h1-4,6,11-12H
InChIKeyBPWLFPDMZXZJQU-UHFFFAOYSA-N
XLogP1.31
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.14
LogP ≤ 51.31
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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Related Compounds

(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyacetaldehyde
CID 90657292
2-bromo-2-(3,4-dihydroxyphenyl)acetaldehyde
CID 90134025
2-cyclopropyl-2-(3,4-dihydroxyphenyl)acetaldehyde
CID 83830021
[1-(3,4-dihydroxyphenyl)-2-oxoethyl] acetate
CID 174948815
3-chloro-3-(3,4-dihydroxyphenyl)propanal
CID 88598261
4-(2-fluoro-1-hydroxyethyl)benzene-1,2-diol
CID 130033907
4-(1-amino-2-methylpropyl)benzene-1,2-diol
CID 55283190
4-[(1R,2R)-1-amino-2-hydroxypropyl]benzene-1,2-diol
CID 131007796
4-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol
CID 130618463
2-(3,4-dihydroxyphenyl)propanoic acid
CID 20848968
4-[(1R)-1-amino-2,2-difluoroethyl]-2-fluorophenol
CID 130700955
4-(1-amino-2,2-difluoroethyl)-2-fluorophenol
CID 130062652

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-2-fluoroacetaldehyde?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-2-fluoroacetaldehyde (CID 105434348) is 2-(3,4-dihydroxyphenyl)-2-fluoroacetaldehyde.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-2-fluoroacetaldehyde?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-2-fluoroacetaldehyde is O=CC(F)c1ccc(O)c(O)c1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-2-fluoroacetaldehyde?
The InChIKey is BPWLFPDMZXZJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FO3/c9-6(4-10)5-1-2-7(11)8(12)3-5/h1-4,6,11-12H.
What are the key properties of 2-(3,4-dihydroxyphenyl)-2-fluoroacetaldehyde?
2-(3,4-dihydroxyphenyl)-2-fluoroacetaldehyde has a molecular weight of 170.14 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-2-fluoroacetaldehyde is sourced from PubChem (CID 105434348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).