[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl]methyl 2-methylpropanoate

C16H22F6O3 — CID 162551423

IUPAC[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1C2CCC1C(CC(O)(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C16H22F6O3/c1-8(2)13(23)25-7-12-9-3-4-11(12)10(5-9)6-14(24,15(17,18)19)16(20,21)22/h8-12,24H,3-7H2,1-2H3
InChIKeyGYRDIEAYKGRNOD-UHFFFAOYSA-N
MW376.34 g/mol
LogP4.09
Rot. Bonds5

About [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl]methyl 2-methylpropanoate

[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl]methyl 2-methylpropanoate (PubChem CID 162551423) has the molecular formula C16H22F6O3 and a molecular weight of 376.34 g/mol. Its IUPAC name is [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl]methyl 2-methylpropanoate
PubChem CID162551423
Molecular FormulaC16H22F6O3
Molecular Weight376.34 g/mol
Exact Mass376.15
IUPAC Name[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1C2CCC1C(CC(O)(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C16H22F6O3/c1-8(2)13(23)25-7-12-9-3-4-11(12)10(5-9)6-14(24,15(17,18)19)16(20,21)22/h8-12,24H,3-7H2,1-2H3
InChIKeyGYRDIEAYKGRNOD-UHFFFAOYSA-N
XLogP4.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl]methyl 2-methylpropanoate?
The IUPAC name of [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl]methyl 2-methylpropanoate (CID 162551423) is [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl]methyl 2-methylpropanoate.
What is the SMILES notation for [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl]methyl 2-methylpropanoate?
The canonical SMILES for [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl]methyl 2-methylpropanoate is CC(C)C(=O)OCC1C2CCC1C(CC(O)(C(F)(F)F)C(F)(F)F)C2.
What is the InChIKey of [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl]methyl 2-methylpropanoate?
The InChIKey is GYRDIEAYKGRNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F6O3/c1-8(2)13(23)25-7-12-9-3-4-11(12)10(5-9)6-14(24,15(17,18)19)16(20,21)22/h8-12,24H,3-7H2,1-2H3.
What are the key properties of [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl]methyl 2-methylpropanoate?
[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl]methyl 2-methylpropanoate has a molecular weight of 376.34 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl]methyl 2-methylpropanoate is sourced from PubChem (CID 162551423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).