2-[(3,3-difluorocyclobutyl)methyl]-3-oxo-1H-isoindole-1-carbaldehyde

C14H13F2NO2 — CID 89122305

IUPAC2-[(3,3-difluorocyclobutyl)methyl]-3-oxo-1H-isoindole-1-carbaldehyde
SMILESO=CC1c2ccccc2C(=O)N1CC1CC(F)(F)C1
InChIInChI=1S/C14H13F2NO2/c15-14(16)5-9(6-14)7-17-12(8-18)10-3-1-2-4-11(10)13(17)19/h1-4,8-9,12H,5-7H2
InChIKeyVYDBSEAUNWWIIR-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.43
Rot. Bonds3

About 2-[(3,3-difluorocyclobutyl)methyl]-3-oxo-1H-isoindole-1-carbaldehyde

2-[(3,3-difluorocyclobutyl)methyl]-3-oxo-1H-isoindole-1-carbaldehyde (PubChem CID 89122305) has the molecular formula C14H13F2NO2 and a molecular weight of 265.26 g/mol. Its IUPAC name is 2-[(3,3-difluorocyclobutyl)methyl]-3-oxo-1H-isoindole-1-carbaldehyde.

Molecular Properties

Compound Name2-[(3,3-difluorocyclobutyl)methyl]-3-oxo-1H-isoindole-1-carbaldehyde
PubChem CID89122305
Molecular FormulaC14H13F2NO2
Molecular Weight265.26 g/mol
Exact Mass265.09
IUPAC Name2-[(3,3-difluorocyclobutyl)methyl]-3-oxo-1H-isoindole-1-carbaldehyde
SMILESO=CC1c2ccccc2C(=O)N1CC1CC(F)(F)C1
InChIInChI=1S/C14H13F2NO2/c15-14(16)5-9(6-14)7-17-12(8-18)10-3-1-2-4-11(10)13(17)19/h1-4,8-9,12H,5-7H2
InChIKeyVYDBSEAUNWWIIR-UHFFFAOYSA-N
XLogP2.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluorocyclobutyl)methyl]-3-oxo-1H-isoindole-1-carbaldehyde?
The IUPAC name of 2-[(3,3-difluorocyclobutyl)methyl]-3-oxo-1H-isoindole-1-carbaldehyde (CID 89122305) is 2-[(3,3-difluorocyclobutyl)methyl]-3-oxo-1H-isoindole-1-carbaldehyde.
What is the SMILES notation for 2-[(3,3-difluorocyclobutyl)methyl]-3-oxo-1H-isoindole-1-carbaldehyde?
The canonical SMILES for 2-[(3,3-difluorocyclobutyl)methyl]-3-oxo-1H-isoindole-1-carbaldehyde is O=CC1c2ccccc2C(=O)N1CC1CC(F)(F)C1.
What is the InChIKey of 2-[(3,3-difluorocyclobutyl)methyl]-3-oxo-1H-isoindole-1-carbaldehyde?
The InChIKey is VYDBSEAUNWWIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO2/c15-14(16)5-9(6-14)7-17-12(8-18)10-3-1-2-4-11(10)13(17)19/h1-4,8-9,12H,5-7H2.
What are the key properties of 2-[(3,3-difluorocyclobutyl)methyl]-3-oxo-1H-isoindole-1-carbaldehyde?
2-[(3,3-difluorocyclobutyl)methyl]-3-oxo-1H-isoindole-1-carbaldehyde has a molecular weight of 265.26 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluorocyclobutyl)methyl]-3-oxo-1H-isoindole-1-carbaldehyde is sourced from PubChem (CID 89122305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).