[5,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate

C20H21F15O4 — CID 58205861

IUPAC[5,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1(C)CC2CC1C(C(O)(C(F)(F)F)C(F)(F)F)C2C(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H21F15O4/c1-4-12(2,16(21,22)23)11(36)39-13(3)6-7-5-8(13)10(15(38,19(30,31)32)20(33,34)35)9(7)14(37,17(24,25)26)18(27,28)29/h7-10,37-38H,4-6H2,1-3H3
InChIKeyDRPIQHCJCTUWLM-UHFFFAOYSA-N
MW610.35 g/mol
LogP6.25
Rot. Bonds5

About [5,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate

[5,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 58205861) has the molecular formula C20H21F15O4 and a molecular weight of 610.35 g/mol. Its IUPAC name is [5,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[5,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID58205861
Molecular FormulaC20H21F15O4
Molecular Weight610.35 g/mol
Exact Mass610.12
IUPAC Name[5,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1(C)CC2CC1C(C(O)(C(F)(F)F)C(F)(F)F)C2C(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H21F15O4/c1-4-12(2,16(21,22)23)11(36)39-13(3)6-7-5-8(13)10(15(38,19(30,31)32)20(33,34)35)9(7)14(37,17(24,25)26)18(27,28)29/h7-10,37-38H,4-6H2,1-3H3
InChIKeyDRPIQHCJCTUWLM-UHFFFAOYSA-N
XLogP6.25
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.35
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [5,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of [5,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate (CID 58205861) is [5,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for [5,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for [5,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1(C)CC2CC1C(C(O)(C(F)(F)F)C(F)(F)F)C2C(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [5,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is DRPIQHCJCTUWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F15O4/c1-4-12(2,16(21,22)23)11(36)39-13(3)6-7-5-8(13)10(15(38,19(30,31)32)20(33,34)35)9(7)14(37,17(24,25)26)18(27,28)29/h7-10,37-38H,4-6H2,1-3H3.
What are the key properties of [5,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?
[5,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 610.35 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58205861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).