5-(difluoromethoxy)-3-hydroxyphthalaldehyde

C9H6F2O4 — CID 171027840

IUPAC5-(difluoromethoxy)-3-hydroxyphthalaldehyde
SMILESO=Cc1cc(OC(F)F)cc(O)c1C=O
InChIInChI=1S/C9H6F2O4/c10-9(11)15-6-1-5(3-12)7(4-13)8(14)2-6/h1-4,9,14H
InChIKeyAEIXYBKTGWAZGJ-UHFFFAOYSA-N
MW216.14 g/mol
LogP1.62
Rot. Bonds4

About 5-(difluoromethoxy)-3-hydroxyphthalaldehyde

5-(difluoromethoxy)-3-hydroxyphthalaldehyde (PubChem CID 171027840) has the molecular formula C9H6F2O4 and a molecular weight of 216.14 g/mol. Its IUPAC name is 5-(difluoromethoxy)-3-hydroxyphthalaldehyde.

Molecular Properties

Compound Name5-(difluoromethoxy)-3-hydroxyphthalaldehyde
PubChem CID171027840
Molecular FormulaC9H6F2O4
Molecular Weight216.14 g/mol
Exact Mass216.02
IUPAC Name5-(difluoromethoxy)-3-hydroxyphthalaldehyde
SMILESO=Cc1cc(OC(F)F)cc(O)c1C=O
InChIInChI=1S/C9H6F2O4/c10-9(11)15-6-1-5(3-12)7(4-13)8(14)2-6/h1-4,9,14H
InChIKeyAEIXYBKTGWAZGJ-UHFFFAOYSA-N
XLogP1.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.14
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(difluoromethoxy)-2,6-dimethylbenzaldehyde
CID 131524664
2-(difluoromethoxy)-6-hydroxyterephthalaldehyde
CID 171027872
(E)-3-[2-cyano-5-(difluoromethoxy)-3-formylphenyl]prop-2-enoic acid
CID 171030852
3-acetyl-5-(difluoromethoxy)-2-iodobenzaldehyde
CID 171032061
2-chloro-5-(difluoromethoxy)pyridine-3-carbaldehyde
CID 119008832
2-[5-(difluoromethoxy)-3-fluoro-2-formylphenyl]acetic acid
CID 171026289
5-(difluoromethoxy)-2-formyl-3-methylbenzoic acid
CID 171032097
2,4-bis(difluoromethoxy)benzaldehyde
CID 4218025
ethane;2-hydroxy-6-propan-2-yl-4-propan-2-yloxybenzaldehyde
CID 176998359
3-hydroxy-5-(hydroxymethyl)phthalaldehyde
CID 166810861
3-[4-(difluoromethoxy)-2-formylphenyl]propanoic acid
CID 118829937
2-(1-bromo-2-oxopropyl)-5-(difluoromethoxy)benzaldehyde
CID 170837191

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-3-hydroxyphthalaldehyde?
The IUPAC name of 5-(difluoromethoxy)-3-hydroxyphthalaldehyde (CID 171027840) is 5-(difluoromethoxy)-3-hydroxyphthalaldehyde.
What is the SMILES notation for 5-(difluoromethoxy)-3-hydroxyphthalaldehyde?
The canonical SMILES for 5-(difluoromethoxy)-3-hydroxyphthalaldehyde is O=Cc1cc(OC(F)F)cc(O)c1C=O.
What is the InChIKey of 5-(difluoromethoxy)-3-hydroxyphthalaldehyde?
The InChIKey is AEIXYBKTGWAZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2O4/c10-9(11)15-6-1-5(3-12)7(4-13)8(14)2-6/h1-4,9,14H.
What are the key properties of 5-(difluoromethoxy)-3-hydroxyphthalaldehyde?
5-(difluoromethoxy)-3-hydroxyphthalaldehyde has a molecular weight of 216.14 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-3-hydroxyphthalaldehyde is sourced from PubChem (CID 171027840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).