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

C15H20F2O2 — CID 59602478

IUPAC4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C15H20F2O2/c1-15(16,17)14(18)19-11-6-9-5-10(11)13-8-3-2-7(4-8)12(9)13/h7-13H,2-6H2,1H3
InChIKeyOYWQVSVSOWPKLF-UHFFFAOYSA-N
MW270.32 g/mol
LogP3.26
Rot. Bonds2

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

4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoropropanoate (PubChem CID 59602478) has the molecular formula C15H20F2O2 and a molecular weight of 270.32 g/mol. Its IUPAC name is 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoropropanoate
PubChem CID59602478
Molecular FormulaC15H20F2O2
Molecular Weight270.32 g/mol
Exact Mass270.14
IUPAC Name4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C15H20F2O2/c1-15(16,17)14(18)19-11-6-9-5-10(11)13-8-3-2-7(4-8)12(9)13/h7-13H,2-6H2,1H3
InChIKeyOYWQVSVSOWPKLF-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 53.26
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-difluoropropanoate?
The IUPAC name of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoropropanoate (CID 59602478) is 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoropropanoate.
What is the SMILES notation for 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoropropanoate?
The canonical SMILES for 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoropropanoate is CC(F)(F)C(=O)OC1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoropropanoate?
The InChIKey is OYWQVSVSOWPKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O2/c1-15(16,17)14(18)19-11-6-9-5-10(11)13-8-3-2-7(4-8)12(9)13/h7-13H,2-6H2,1H3.
What are the key properties of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoropropanoate?
4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoropropanoate has a molecular weight of 270.32 g/mol, XLogP of 3.26, 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-difluoropropanoate is sourced from PubChem (CID 59602478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).