[2-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,3,3-trifluoro-2-methylbutanoate

C17H21F9O3 — CID 58205899

IUPAC[2-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,3,3-trifluoro-2-methylbutanoate
SMILESCC1(OC(=O)C(C)(F)C(C)(F)F)CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H21F9O3/c1-12(29-11(27)13(2,18)14(3,19)20)6-8-4-10(12)5-9(8)7-15(28,16(21,22)23)17(24,25)26/h8-10,28H,4-7H2,1-3H3
InChIKeyORHQPSCXQCPTKJ-UHFFFAOYSA-N
MW444.33 g/mol
LogP4.96
Rot. Bonds5

About [2-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,3,3-trifluoro-2-methylbutanoate

[2-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,3,3-trifluoro-2-methylbutanoate (PubChem CID 58205899) has the molecular formula C17H21F9O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is [2-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,3,3-trifluoro-2-methylbutanoate.

Molecular Properties

Compound Name[2-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,3,3-trifluoro-2-methylbutanoate
PubChem CID58205899
Molecular FormulaC17H21F9O3
Molecular Weight444.33 g/mol
Exact Mass444.13
IUPAC Name[2-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,3,3-trifluoro-2-methylbutanoate
SMILESCC1(OC(=O)C(C)(F)C(C)(F)F)CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H21F9O3/c1-12(29-11(27)13(2,18)14(3,19)20)6-8-4-10(12)5-9(8)7-15(28,16(21,22)23)17(24,25)26/h8-10,28H,4-7H2,1-3H3
InChIKeyORHQPSCXQCPTKJ-UHFFFAOYSA-N
XLogP4.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,3,3-trifluoro-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,3,3-trifluoro-2-methylbutanoate?
The IUPAC name of [2-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,3,3-trifluoro-2-methylbutanoate (CID 58205899) is [2-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,3,3-trifluoro-2-methylbutanoate.
What is the SMILES notation for [2-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,3,3-trifluoro-2-methylbutanoate?
The canonical SMILES for [2-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,3,3-trifluoro-2-methylbutanoate is CC1(OC(=O)C(C)(F)C(C)(F)F)CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,3,3-trifluoro-2-methylbutanoate?
The InChIKey is ORHQPSCXQCPTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F9O3/c1-12(29-11(27)13(2,18)14(3,19)20)6-8-4-10(12)5-9(8)7-15(28,16(21,22)23)17(24,25)26/h8-10,28H,4-7H2,1-3H3.
What are the key properties of [2-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,3,3-trifluoro-2-methylbutanoate?
[2-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,3,3-trifluoro-2-methylbutanoate has a molecular weight of 444.33 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,3,3-trifluoro-2-methylbutanoate is sourced from PubChem (CID 58205899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).