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

C16H22F2O2 — CID 59602470

IUPAC4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C16H22F2O2/c1-16(17,18)15(19)20-7-11-5-10-6-12(11)14-9-3-2-8(4-9)13(10)14/h8-14H,2-7H2,1H3
InChIKeyBPRJPDDMSJHLOC-UHFFFAOYSA-N
MW284.35 g/mol
LogP3.50
Rot. Bonds3

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

4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-difluoropropanoate (PubChem CID 59602470) has the molecular formula C16H22F2O2 and a molecular weight of 284.35 g/mol. Its IUPAC name is 4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-difluoropropanoate
PubChem CID59602470
Molecular FormulaC16H22F2O2
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C16H22F2O2/c1-16(17,18)15(19)20-7-11-5-10-6-12(11)14-9-3-2-8(4-9)13(10)14/h8-14H,2-7H2,1H3
InChIKeyBPRJPDDMSJHLOC-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 53.50
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]dodecanylmethyl 2,2-difluoropropanoate?
The IUPAC name of 4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-difluoropropanoate (CID 59602470) is 4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-difluoropropanoate.
What is the SMILES notation for 4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-difluoropropanoate?
The canonical SMILES for 4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-difluoropropanoate is CC(F)(F)C(=O)OCC1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-difluoropropanoate?
The InChIKey is BPRJPDDMSJHLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2O2/c1-16(17,18)15(19)20-7-11-5-10-6-12(11)14-9-3-2-8(4-9)13(10)14/h8-14H,2-7H2,1H3.
What are the key properties of 4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-difluoropropanoate?
4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-difluoropropanoate has a molecular weight of 284.35 g/mol, XLogP of 3.50, 3 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]dodecanylmethyl 2,2-difluoropropanoate is sourced from PubChem (CID 59602470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).