3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;ethyl 2-methylprop-2-enoate

C17H27F3O3 — CID 123571335

IUPAC3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC.CC(O)(CC1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C11H17F3O.C6H10O2/c1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7;1-4-8-6(7)5(2)3/h7-9,15H,2-6H2,1H3;2,4H2,1,3H3
InChIKeyVYZJWTUXIXEZJF-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.25
Rot. Bonds4

About 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;ethyl 2-methylprop-2-enoate

3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;ethyl 2-methylprop-2-enoate (PubChem CID 123571335) has the molecular formula C17H27F3O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;ethyl 2-methylprop-2-enoate
PubChem CID123571335
Molecular FormulaC17H27F3O3
Molecular Weight336.39 g/mol
Exact Mass336.19
IUPAC Name3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC.CC(O)(CC1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C11H17F3O.C6H10O2/c1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7;1-4-8-6(7)5(2)3/h7-9,15H,2-6H2,1H3;2,4H2,1,3H3
InChIKeyVYZJWTUXIXEZJF-UHFFFAOYSA-N
XLogP4.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;ethyl 2-methylprop-2-enoate?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;ethyl 2-methylprop-2-enoate (CID 123571335) is 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;ethyl 2-methylprop-2-enoate?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC.CC(O)(CC1CC2CCC1C2)C(F)(F)F.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;ethyl 2-methylprop-2-enoate?
The InChIKey is VYZJWTUXIXEZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O.C6H10O2/c1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7;1-4-8-6(7)5(2)3/h7-9,15H,2-6H2,1H3;2,4H2,1,3H3.
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;ethyl 2-methylprop-2-enoate?
3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;ethyl 2-methylprop-2-enoate has a molecular weight of 336.39 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 123571335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).