4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoroacetate

C14H18F2O2 — CID 58225942

IUPAC4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoroacetate
SMILESO=C(OC1CC2CC1C1C3CCC(C3)C21)C(F)F
InChIInChI=1S/C14H18F2O2/c15-13(16)14(17)18-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h6-13H,1-5H2
InChIKeyIIQVSPNWDGBYMG-UHFFFAOYSA-N
MW256.29 g/mol
LogP2.87
Rot. Bonds2

About 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoroacetate

4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoroacetate (PubChem CID 58225942) has the molecular formula C14H18F2O2 and a molecular weight of 256.29 g/mol. Its IUPAC name is 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoroacetate.

Molecular Properties

Compound Name4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoroacetate
PubChem CID58225942
Molecular FormulaC14H18F2O2
Molecular Weight256.29 g/mol
Exact Mass256.13
IUPAC Name4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoroacetate
SMILESO=C(OC1CC2CC1C1C3CCC(C3)C21)C(F)F
InChIInChI=1S/C14H18F2O2/c15-13(16)14(17)18-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h6-13H,1-5H2
InChIKeyIIQVSPNWDGBYMG-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoroacetate?
The IUPAC name of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoroacetate (CID 58225942) is 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoroacetate.
What is the SMILES notation for 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoroacetate?
The canonical SMILES for 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoroacetate is O=C(OC1CC2CC1C1C3CCC(C3)C21)C(F)F.
What is the InChIKey of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoroacetate?
The InChIKey is IIQVSPNWDGBYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O2/c15-13(16)14(17)18-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h6-13H,1-5H2.
What are the key properties of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoroacetate?
4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoroacetate has a molecular weight of 256.29 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoroacetate is sourced from PubChem (CID 58225942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).