2,3-dimethyl-5-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane;(3-methoxy-3-oxopropyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C28H42F6O5 — CID 90781442

IUPAC2,3-dimethyl-5-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane;(3-methoxy-3-oxopropyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)CCOC(=O)C1CC2CC1C(C)C2C.COC(CC1CC2CC1C(C)C2C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H20F6O.C14H22O4/c1-7-8(2)11-5-9(7)4-10(11)6-12(21-3,13(15,16)17)14(18,19)20;1-8-9(2)11-6-10(8)7-12(11)14(16)18-5-4-13(15)17-3/h7-11H,4-6H2,1-3H3;8-12H,4-7H2,1-3H3
InChIKeyZDPJRWWOFQSBPB-UHFFFAOYSA-N
MW572.63 g/mol
LogP6.84
Rot. Bonds7

About 2,3-dimethyl-5-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane;(3-methoxy-3-oxopropyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

2,3-dimethyl-5-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane;(3-methoxy-3-oxopropyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90781442) has the molecular formula C28H42F6O5 and a molecular weight of 572.63 g/mol. Its IUPAC name is 2,3-dimethyl-5-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane;(3-methoxy-3-oxopropyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2,3-dimethyl-5-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane;(3-methoxy-3-oxopropyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID90781442
Molecular FormulaC28H42F6O5
Molecular Weight572.63 g/mol
Exact Mass572.29
IUPAC Name2,3-dimethyl-5-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane;(3-methoxy-3-oxopropyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)CCOC(=O)C1CC2CC1C(C)C2C.COC(CC1CC2CC1C(C)C2C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H20F6O.C14H22O4/c1-7-8(2)11-5-9(7)4-10(11)6-12(21-3,13(15,16)17)14(18,19)20;1-8-9(2)11-6-10(8)7-12(11)14(16)18-5-4-13(15)17-3/h7-11H,4-6H2,1-3H3;8-12H,4-7H2,1-3H3
InChIKeyZDPJRWWOFQSBPB-UHFFFAOYSA-N
XLogP6.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.63
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,3-dimethyl-5-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane;(3-methoxy-3-oxopropyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane;(3-methoxy-3-oxopropyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2,3-dimethyl-5-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane;(3-methoxy-3-oxopropyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 90781442) is 2,3-dimethyl-5-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane;(3-methoxy-3-oxopropyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2,3-dimethyl-5-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane;(3-methoxy-3-oxopropyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2,3-dimethyl-5-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane;(3-methoxy-3-oxopropyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is COC(=O)CCOC(=O)C1CC2CC1C(C)C2C.COC(CC1CC2CC1C(C)C2C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,3-dimethyl-5-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane;(3-methoxy-3-oxopropyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ZDPJRWWOFQSBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F6O.C14H22O4/c1-7-8(2)11-5-9(7)4-10(11)6-12(21-3,13(15,16)17)14(18,19)20;1-8-9(2)11-6-10(8)7-12(11)14(16)18-5-4-13(15)17-3/h7-11H,4-6H2,1-3H3;8-12H,4-7H2,1-3H3.
What are the key properties of 2,3-dimethyl-5-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane;(3-methoxy-3-oxopropyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
2,3-dimethyl-5-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane;(3-methoxy-3-oxopropyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 572.63 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane;(3-methoxy-3-oxopropyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90781442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).