[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane

C26H41F9O3 — CID 91023550

IUPAC[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane
SMILESCCC(C)(C(=O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)C(F)(F)F.CCC(C)CC(C)(C)C
InChIInChI=1S/C17H21F9O3.C9H20/c1-3-13(2,15(18,19)20)12(27)29-11-6-8-4-9(10(11)5-8)7-14(28,16(21,22)23)17(24,25)26;1-6-8(2)7-9(3,4)5/h8-11,28H,3-7H2,1-2H3;8H,6-7H2,1-5H3
InChIKeyPFSXEGKSLLTBNU-UHFFFAOYSA-N
MW572.59 g/mol
LogP8.64
Rot. Bonds7

About [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane

[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane (PubChem CID 91023550) has the molecular formula C26H41F9O3 and a molecular weight of 572.59 g/mol. Its IUPAC name is [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane.

Molecular Properties

Compound Name[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane
PubChem CID91023550
Molecular FormulaC26H41F9O3
Molecular Weight572.59 g/mol
Exact Mass572.29
IUPAC Name[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane
SMILESCCC(C)(C(=O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)C(F)(F)F.CCC(C)CC(C)(C)C
InChIInChI=1S/C17H21F9O3.C9H20/c1-3-13(2,15(18,19)20)12(27)29-11-6-8-4-9(10(11)5-8)7-14(28,16(21,22)23)17(24,25)26;1-6-8(2)7-9(3,4)5/h8-11,28H,3-7H2,1-2H3;8H,6-7H2,1-5H3
InChIKeyPFSXEGKSLLTBNU-UHFFFAOYSA-N
XLogP8.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.59
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane?
The IUPAC name of [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane (CID 91023550) is [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane.
What is the SMILES notation for [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane?
The canonical SMILES for [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane is CCC(C)(C(=O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)C(F)(F)F.CCC(C)CC(C)(C)C.
What is the InChIKey of [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane?
The InChIKey is PFSXEGKSLLTBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F9O3.C9H20/c1-3-13(2,15(18,19)20)12(27)29-11-6-8-4-9(10(11)5-8)7-14(28,16(21,22)23)17(24,25)26;1-6-8(2)7-9(3,4)5/h8-11,28H,3-7H2,1-2H3;8H,6-7H2,1-5H3.
What are the key properties of [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane?
[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane has a molecular weight of 572.59 g/mol, XLogP of 8.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane is sourced from PubChem (CID 91023550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).