7,8-dimethyl-4-[1,2,2,2-tetrafluoro-1-(methoxymethoxy)ethyl]tricyclo[4.2.1.02,5]nonan-3-ol

C15H22F4O3 — CID 58621745

IUPAC7,8-dimethyl-4-[1,2,2,2-tetrafluoro-1-(methoxymethoxy)ethyl]tricyclo[4.2.1.02,5]nonan-3-ol
SMILESCOCOC(F)(C1C(O)C2C3CC(C(C)C3C)C21)C(F)(F)F
InChIInChI=1S/C15H22F4O3/c1-6-7(2)9-4-8(6)10-11(9)13(20)12(10)14(16,15(17,18)19)22-5-21-3/h6-13,20H,4-5H2,1-3H3
InChIKeyQBODUGFGLDAQPZ-UHFFFAOYSA-N
MW326.33 g/mol
LogP2.98
Rot. Bonds4

About 7,8-dimethyl-4-[1,2,2,2-tetrafluoro-1-(methoxymethoxy)ethyl]tricyclo[4.2.1.02,5]nonan-3-ol

7,8-dimethyl-4-[1,2,2,2-tetrafluoro-1-(methoxymethoxy)ethyl]tricyclo[4.2.1.02,5]nonan-3-ol (PubChem CID 58621745) has the molecular formula C15H22F4O3 and a molecular weight of 326.33 g/mol. Its IUPAC name is 7,8-dimethyl-4-[1,2,2,2-tetrafluoro-1-(methoxymethoxy)ethyl]tricyclo[4.2.1.02,5]nonan-3-ol.

Molecular Properties

Compound Name7,8-dimethyl-4-[1,2,2,2-tetrafluoro-1-(methoxymethoxy)ethyl]tricyclo[4.2.1.02,5]nonan-3-ol
PubChem CID58621745
Molecular FormulaC15H22F4O3
Molecular Weight326.33 g/mol
Exact Mass326.15
IUPAC Name7,8-dimethyl-4-[1,2,2,2-tetrafluoro-1-(methoxymethoxy)ethyl]tricyclo[4.2.1.02,5]nonan-3-ol
SMILESCOCOC(F)(C1C(O)C2C3CC(C(C)C3C)C21)C(F)(F)F
InChIInChI=1S/C15H22F4O3/c1-6-7(2)9-4-8(6)10-11(9)13(20)12(10)14(16,15(17,18)19)22-5-21-3/h6-13,20H,4-5H2,1-3H3
InChIKeyQBODUGFGLDAQPZ-UHFFFAOYSA-N
XLogP2.98
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-4-[1,2,2,2-tetrafluoro-1-(methoxymethoxy)ethyl]tricyclo[4.2.1.02,5]nonan-3-ol?
The IUPAC name of 7,8-dimethyl-4-[1,2,2,2-tetrafluoro-1-(methoxymethoxy)ethyl]tricyclo[4.2.1.02,5]nonan-3-ol (CID 58621745) is 7,8-dimethyl-4-[1,2,2,2-tetrafluoro-1-(methoxymethoxy)ethyl]tricyclo[4.2.1.02,5]nonan-3-ol.
What is the SMILES notation for 7,8-dimethyl-4-[1,2,2,2-tetrafluoro-1-(methoxymethoxy)ethyl]tricyclo[4.2.1.02,5]nonan-3-ol?
The canonical SMILES for 7,8-dimethyl-4-[1,2,2,2-tetrafluoro-1-(methoxymethoxy)ethyl]tricyclo[4.2.1.02,5]nonan-3-ol is COCOC(F)(C1C(O)C2C3CC(C(C)C3C)C21)C(F)(F)F.
What is the InChIKey of 7,8-dimethyl-4-[1,2,2,2-tetrafluoro-1-(methoxymethoxy)ethyl]tricyclo[4.2.1.02,5]nonan-3-ol?
The InChIKey is QBODUGFGLDAQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F4O3/c1-6-7(2)9-4-8(6)10-11(9)13(20)12(10)14(16,15(17,18)19)22-5-21-3/h6-13,20H,4-5H2,1-3H3.
What are the key properties of 7,8-dimethyl-4-[1,2,2,2-tetrafluoro-1-(methoxymethoxy)ethyl]tricyclo[4.2.1.02,5]nonan-3-ol?
7,8-dimethyl-4-[1,2,2,2-tetrafluoro-1-(methoxymethoxy)ethyl]tricyclo[4.2.1.02,5]nonan-3-ol has a molecular weight of 326.33 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-4-[1,2,2,2-tetrafluoro-1-(methoxymethoxy)ethyl]tricyclo[4.2.1.02,5]nonan-3-ol is sourced from PubChem (CID 58621745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).