[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-fluoro-2-methylbutanoate

C20H30F4O5 — CID 58030952

IUPAC[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC1CC2CC1CC2C(C)(OC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C20H30F4O5/c1-7-18(5,21)15(25)27-14-10-11-8-12(14)9-13(11)19(6,20(22,23)24)29-16(26)28-17(2,3)4/h11-14H,7-10H2,1-6H3
InChIKeyBOFHCOZFYOYYRZ-UHFFFAOYSA-N
MW426.45 g/mol
LogP5.36
Rot. Bonds5

About [5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-fluoro-2-methylbutanoate

[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-fluoro-2-methylbutanoate (PubChem CID 58030952) has the molecular formula C20H30F4O5 and a molecular weight of 426.45 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-fluoro-2-methylbutanoate.

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-fluoro-2-methylbutanoate
PubChem CID58030952
Molecular FormulaC20H30F4O5
Molecular Weight426.45 g/mol
Exact Mass426.20
IUPAC Name[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC1CC2CC1CC2C(C)(OC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C20H30F4O5/c1-7-18(5,21)15(25)27-14-10-11-8-12(14)9-13(11)19(6,20(22,23)24)29-16(26)28-17(2,3)4/h11-14H,7-10H2,1-6H3
InChIKeyBOFHCOZFYOYYRZ-UHFFFAOYSA-N
XLogP5.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.45
LogP ≤ 55.36
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-fluoro-2-methylbutanoate with MolForge

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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-fluoro-2-methylbutanoate?
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-fluoro-2-methylbutanoate (CID 58030952) is [5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-fluoro-2-methylbutanoate.
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-fluoro-2-methylbutanoate?
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-fluoro-2-methylbutanoate is CCC(C)(F)C(=O)OC1CC2CC1CC2C(C)(OC(=O)OC(C)(C)C)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-fluoro-2-methylbutanoate?
The InChIKey is BOFHCOZFYOYYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F4O5/c1-7-18(5,21)15(25)27-14-10-11-8-12(14)9-13(11)19(6,20(22,23)24)29-16(26)28-17(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-fluoro-2-methylbutanoate?
[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-fluoro-2-methylbutanoate has a molecular weight of 426.45 g/mol, XLogP of 5.36, 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-fluoro-2-methylbutanoate is sourced from PubChem (CID 58030952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).