4-(4,4-difluoropentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane

C17H26F2O — CID 90913837

IUPAC4-(4,4-difluoropentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCC(F)(F)CCCOC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C17H26F2O/c1-17(18,19)5-2-6-20-14-9-12-8-13(14)16-11-4-3-10(7-11)15(12)16/h10-16H,2-9H2,1H3
InChIKeySBLAMTACFFIZJF-UHFFFAOYSA-N
MW284.39 g/mol
LogP4.51
Rot. Bonds5

About 4-(4,4-difluoropentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane

4-(4,4-difluoropentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane (PubChem CID 90913837) has the molecular formula C17H26F2O and a molecular weight of 284.39 g/mol. Its IUPAC name is 4-(4,4-difluoropentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane.

Molecular Properties

Compound Name4-(4,4-difluoropentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane
PubChem CID90913837
Molecular FormulaC17H26F2O
Molecular Weight284.39 g/mol
Exact Mass284.20
IUPAC Name4-(4,4-difluoropentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCC(F)(F)CCCOC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C17H26F2O/c1-17(18,19)5-2-6-20-14-9-12-8-13(14)16-11-4-3-10(7-11)15(12)16/h10-16H,2-9H2,1H3
InChIKeySBLAMTACFFIZJF-UHFFFAOYSA-N
XLogP4.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-difluoropentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane?
The IUPAC name of 4-(4,4-difluoropentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane (CID 90913837) is 4-(4,4-difluoropentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane.
What is the SMILES notation for 4-(4,4-difluoropentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane?
The canonical SMILES for 4-(4,4-difluoropentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane is CC(F)(F)CCCOC1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 4-(4,4-difluoropentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane?
The InChIKey is SBLAMTACFFIZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2O/c1-17(18,19)5-2-6-20-14-9-12-8-13(14)16-11-4-3-10(7-11)15(12)16/h10-16H,2-9H2,1H3.
What are the key properties of 4-(4,4-difluoropentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane?
4-(4,4-difluoropentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane has a molecular weight of 284.39 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluoropentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane is sourced from PubChem (CID 90913837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).