[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C16H20F6O4 — CID 58766565

IUPAC[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC(C)CC(OC(=O)C12CCC(C(=O)O1)C2(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H20F6O4/c1-8(2)7-14(15(17,18)19,16(20,21)22)26-11(24)13-6-5-9(10(23)25-13)12(13,3)4/h8-9H,5-7H2,1-4H3
InChIKeyVAHNFMMPMDARGD-UHFFFAOYSA-N
MW390.32 g/mol
LogP4.17
Rot. Bonds4

About [1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 58766565) has the molecular formula C16H20F6O4 and a molecular weight of 390.32 g/mol. Its IUPAC name is [1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID58766565
Molecular FormulaC16H20F6O4
Molecular Weight390.32 g/mol
Exact Mass390.13
IUPAC Name[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC(C)CC(OC(=O)C12CCC(C(=O)O1)C2(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H20F6O4/c1-8(2)7-14(15(17,18)19,16(20,21)22)26-11(24)13-6-5-9(10(23)25-13)12(13,3)4/h8-9H,5-7H2,1-4H3
InChIKeyVAHNFMMPMDARGD-UHFFFAOYSA-N
XLogP4.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 58766565) is [1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC(C)CC(OC(=O)C12CCC(C(=O)O1)C2(C)C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is VAHNFMMPMDARGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F6O4/c1-8(2)7-14(15(17,18)19,16(20,21)22)26-11(24)13-6-5-9(10(23)25-13)12(13,3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of [1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 390.32 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 58766565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).