diethyl 2-[(3,3-difluorocyclobutyl)methyl]propanedioate

C12H18F2O4 — CID 90081340

IUPACdiethyl 2-[(3,3-difluorocyclobutyl)methyl]propanedioate
SMILESCCOC(=O)C(CC1CC(F)(F)C1)C(=O)OCC
InChIInChI=1S/C12H18F2O4/c1-3-17-10(15)9(11(16)18-4-2)5-8-6-12(13,14)7-8/h8-9H,3-7H2,1-2H3
InChIKeyLSICMSCNVKCBBD-UHFFFAOYSA-N
MW264.27 g/mol
LogP2.16
Rot. Bonds6

About diethyl 2-[(3,3-difluorocyclobutyl)methyl]propanedioate

diethyl 2-[(3,3-difluorocyclobutyl)methyl]propanedioate (PubChem CID 90081340) has the molecular formula C12H18F2O4 and a molecular weight of 264.27 g/mol. Its IUPAC name is diethyl 2-[(3,3-difluorocyclobutyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3,3-difluorocyclobutyl)methyl]propanedioate
PubChem CID90081340
Molecular FormulaC12H18F2O4
Molecular Weight264.27 g/mol
Exact Mass264.12
IUPAC Namediethyl 2-[(3,3-difluorocyclobutyl)methyl]propanedioate
SMILESCCOC(=O)C(CC1CC(F)(F)C1)C(=O)OCC
InChIInChI=1S/C12H18F2O4/c1-3-17-10(15)9(11(16)18-4-2)5-8-6-12(13,14)7-8/h8-9H,3-7H2,1-2H3
InChIKeyLSICMSCNVKCBBD-UHFFFAOYSA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3,3-difluorocyclobutyl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(3,3-difluorocyclobutyl)methyl]propanedioate (CID 90081340) is diethyl 2-[(3,3-difluorocyclobutyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(3,3-difluorocyclobutyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(3,3-difluorocyclobutyl)methyl]propanedioate is CCOC(=O)C(CC1CC(F)(F)C1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3,3-difluorocyclobutyl)methyl]propanedioate?
The InChIKey is LSICMSCNVKCBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O4/c1-3-17-10(15)9(11(16)18-4-2)5-8-6-12(13,14)7-8/h8-9H,3-7H2,1-2H3.
What are the key properties of diethyl 2-[(3,3-difluorocyclobutyl)methyl]propanedioate?
diethyl 2-[(3,3-difluorocyclobutyl)methyl]propanedioate has a molecular weight of 264.27 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3,3-difluorocyclobutyl)methyl]propanedioate is sourced from PubChem (CID 90081340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).