4-fluoro-4-methyltetracyclo[6.2.1.13,6.02,7]dodecane

C13H19F — CID 21053479

IUPAC4-fluoro-4-methyltetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCC1(F)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C13H19F/c1-13(14)6-9-5-10(13)12-8-3-2-7(4-8)11(9)12/h7-12H,2-6H2,1H3
InChIKeyMYJDXMZBYJTQCK-UHFFFAOYSA-N
MW194.29 g/mol
LogP3.42
Rot. Bonds

About 4-fluoro-4-methyltetracyclo[6.2.1.13,6.02,7]dodecane

4-fluoro-4-methyltetracyclo[6.2.1.13,6.02,7]dodecane (PubChem CID 21053479) has the molecular formula C13H19F and a molecular weight of 194.29 g/mol. Its IUPAC name is 4-fluoro-4-methyltetracyclo[6.2.1.13,6.02,7]dodecane.

Molecular Properties

Compound Name4-fluoro-4-methyltetracyclo[6.2.1.13,6.02,7]dodecane
PubChem CID21053479
Molecular FormulaC13H19F
Molecular Weight194.29 g/mol
Exact Mass194.15
IUPAC Name4-fluoro-4-methyltetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCC1(F)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C13H19F/c1-13(14)6-9-5-10(13)12-8-3-2-7(4-8)11(9)12/h7-12H,2-6H2,1H3
InChIKeyMYJDXMZBYJTQCK-UHFFFAOYSA-N
XLogP3.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.29
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-fluoro-4-methyltetracyclo[6.2.1.13,6.02,7]dodecane?
The IUPAC name of 4-fluoro-4-methyltetracyclo[6.2.1.13,6.02,7]dodecane (CID 21053479) is 4-fluoro-4-methyltetracyclo[6.2.1.13,6.02,7]dodecane.
What is the SMILES notation for 4-fluoro-4-methyltetracyclo[6.2.1.13,6.02,7]dodecane?
The canonical SMILES for 4-fluoro-4-methyltetracyclo[6.2.1.13,6.02,7]dodecane is CC1(F)CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 4-fluoro-4-methyltetracyclo[6.2.1.13,6.02,7]dodecane?
The InChIKey is MYJDXMZBYJTQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F/c1-13(14)6-9-5-10(13)12-8-3-2-7(4-8)11(9)12/h7-12H,2-6H2,1H3.
What are the key properties of 4-fluoro-4-methyltetracyclo[6.2.1.13,6.02,7]dodecane?
4-fluoro-4-methyltetracyclo[6.2.1.13,6.02,7]dodecane has a molecular weight of 194.29 g/mol, XLogP of 3.42, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-methyltetracyclo[6.2.1.13,6.02,7]dodecane is sourced from PubChem (CID 21053479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).