oxan-2-yl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

C16H23F3O3 — CID 58823652

IUPACoxan-2-yl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(C(=O)OC1CCCCO1)(C(F)(F)F)C2
InChIInChI=1S/C16H23F3O3/c1-9-10(2)12-7-11(9)8-15(12,16(17,18)19)14(20)22-13-5-3-4-6-21-13/h9-13H,3-8H2,1-2H3
InChIKeyDGYQOFFBPSRWAQ-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.92
Rot. Bonds2

About oxan-2-yl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

oxan-2-yl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58823652) has the molecular formula C16H23F3O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is oxan-2-yl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameoxan-2-yl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58823652
Molecular FormulaC16H23F3O3
Molecular Weight320.35 g/mol
Exact Mass320.16
IUPAC Nameoxan-2-yl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(C(=O)OC1CCCCO1)(C(F)(F)F)C2
InChIInChI=1S/C16H23F3O3/c1-9-10(2)12-7-11(9)8-15(12,16(17,18)19)14(20)22-13-5-3-4-6-21-13/h9-13H,3-8H2,1-2H3
InChIKeyDGYQOFFBPSRWAQ-UHFFFAOYSA-N
XLogP3.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of oxan-2-yl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of oxan-2-yl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 58823652) is oxan-2-yl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for oxan-2-yl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for oxan-2-yl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C1C)C(C(=O)OC1CCCCO1)(C(F)(F)F)C2.
What is the InChIKey of oxan-2-yl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is DGYQOFFBPSRWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3O3/c1-9-10(2)12-7-11(9)8-15(12,16(17,18)19)14(20)22-13-5-3-4-6-21-13/h9-13H,3-8H2,1-2H3.
What are the key properties of oxan-2-yl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
oxan-2-yl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58823652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).