2-(3,3-difluoro-2,2-dihydroxynaphthalen-1-yl)-2-oxoacetaldehyde

C12H8F2O4 — CID 175145490

IUPAC2-(3,3-difluoro-2,2-dihydroxynaphthalen-1-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)C1=c2ccccc2=CC(F)(F)C1(O)O
InChIInChI=1S/C12H8F2O4/c13-11(14)5-7-3-1-2-4-8(7)10(9(16)6-15)12(11,17)18/h1-6,17-18H
InChIKeyPGXVMVCIMAGAQQ-UHFFFAOYSA-N
MW254.19 g/mol
LogP-1.28
Rot. Bonds2

About 2-(3,3-difluoro-2,2-dihydroxynaphthalen-1-yl)-2-oxoacetaldehyde

2-(3,3-difluoro-2,2-dihydroxynaphthalen-1-yl)-2-oxoacetaldehyde (PubChem CID 175145490) has the molecular formula C12H8F2O4 and a molecular weight of 254.19 g/mol. Its IUPAC name is 2-(3,3-difluoro-2,2-dihydroxynaphthalen-1-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(3,3-difluoro-2,2-dihydroxynaphthalen-1-yl)-2-oxoacetaldehyde
PubChem CID175145490
Molecular FormulaC12H8F2O4
Molecular Weight254.19 g/mol
Exact Mass254.04
IUPAC Name2-(3,3-difluoro-2,2-dihydroxynaphthalen-1-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)C1=c2ccccc2=CC(F)(F)C1(O)O
InChIInChI=1S/C12H8F2O4/c13-11(14)5-7-3-1-2-4-8(7)10(9(16)6-15)12(11,17)18/h1-6,17-18H
InChIKeyPGXVMVCIMAGAQQ-UHFFFAOYSA-N
XLogP-1.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-methylmethanamine;2-oxo-2-phenylacetaldehyde
CID 174528822
2-hydroxyindole-2-sulfonamide
CID 141118688
2-oxo-2-(2-oxofluoren-9-yl)acetaldehyde;hydrate
CID 21445018
ethane;methane;2-oxo-2-phenylacetaldehyde;1-phenylethanone
CID 159850443
2-oxo-2-(1,2,3,3-tetrafluoroisoindol-1-yl)acetaldehyde
CID 174615814
2-oxaldehydoylbenzamide
CID 146295366
2-hydroxyindole-2-carboxylic acid
CID 134129253
2-(3,4-difluorophenyl)-2-oxoacetaldehyde
CID 2782290
2-[2-(2-oxaldehydoylphenyl)sulfanylphenyl]-2-oxoacetaldehyde
CID 88759988
3-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)prop-2-enoyl chloride
CID 131737169
1,1'-biphenyl;oxaldehydic acid
CID 23024065
1,4,4-trifluoro-2-phenylcyclobut-2-ene-1-carboxylic acid
CID 12635516

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoro-2,2-dihydroxynaphthalen-1-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(3,3-difluoro-2,2-dihydroxynaphthalen-1-yl)-2-oxoacetaldehyde (CID 175145490) is 2-(3,3-difluoro-2,2-dihydroxynaphthalen-1-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(3,3-difluoro-2,2-dihydroxynaphthalen-1-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(3,3-difluoro-2,2-dihydroxynaphthalen-1-yl)-2-oxoacetaldehyde is O=CC(=O)C1=c2ccccc2=CC(F)(F)C1(O)O.
What is the InChIKey of 2-(3,3-difluoro-2,2-dihydroxynaphthalen-1-yl)-2-oxoacetaldehyde?
The InChIKey is PGXVMVCIMAGAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2O4/c13-11(14)5-7-3-1-2-4-8(7)10(9(16)6-15)12(11,17)18/h1-6,17-18H.
What are the key properties of 2-(3,3-difluoro-2,2-dihydroxynaphthalen-1-yl)-2-oxoacetaldehyde?
2-(3,3-difluoro-2,2-dihydroxynaphthalen-1-yl)-2-oxoacetaldehyde has a molecular weight of 254.19 g/mol, XLogP of -1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoro-2,2-dihydroxynaphthalen-1-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 175145490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).