[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate

C21H30F6O5 — CID 58030958

IUPAC[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1CC2CC1CC2C(C)(OC(=O)OC(C)(C)C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H30F6O5/c1-7-18(5,20(22,23)24)15(28)30-14-10-11-8-12(14)9-13(11)19(6,21(25,26)27)32-16(29)31-17(2,3)4/h11-14H,7-10H2,1-6H3
InChIKeyMGLNFSNOMMJTHP-UHFFFAOYSA-N
MW476.45 g/mol
LogP6.20
Rot. Bonds5

About [5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate

[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 58030958) has the molecular formula C21H30F6O5 and a molecular weight of 476.45 g/mol. Its IUPAC name is [5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID58030958
Molecular FormulaC21H30F6O5
Molecular Weight476.45 g/mol
Exact Mass476.20
IUPAC Name[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1CC2CC1CC2C(C)(OC(=O)OC(C)(C)C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H30F6O5/c1-7-18(5,20(22,23)24)15(28)30-14-10-11-8-12(14)9-13(11)19(6,21(25,26)27)32-16(29)31-17(2,3)4/h11-14H,7-10H2,1-6H3
InChIKeyMGLNFSNOMMJTHP-UHFFFAOYSA-N
XLogP6.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.45
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of [5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate (CID 58030958) is [5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for [5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for [5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1CC2CC1CC2C(C)(OC(=O)OC(C)(C)C)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is MGLNFSNOMMJTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F6O5/c1-7-18(5,20(22,23)24)15(28)30-14-10-11-8-12(14)9-13(11)19(6,21(25,26)27)32-16(29)31-17(2,3)4/h11-14H,7-10H2,1-6H3.
What are the key properties of [5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?
[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 476.45 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58030958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).