[2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 2-methylprop-2-enoate

C14H19F3O2 — CID 90250897

IUPAC[2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C14H19F3O2/c1-8(2)12(18)19-13(3,14(15,16)17)11-7-9-4-5-10(11)6-9/h9-11H,1,4-7H2,2-3H3
InChIKeyXBMZNCSLRAVMHE-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.86
Rot. Bonds3

About [2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 2-methylprop-2-enoate

[2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 2-methylprop-2-enoate (PubChem CID 90250897) has the molecular formula C14H19F3O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is [2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 2-methylprop-2-enoate
PubChem CID90250897
Molecular FormulaC14H19F3O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Name[2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C14H19F3O2/c1-8(2)12(18)19-13(3,14(15,16)17)11-7-9-4-5-10(11)6-9/h9-11H,1,4-7H2,2-3H3
InChIKeyXBMZNCSLRAVMHE-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 2-methylprop-2-enoate (CID 90250897) is [2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C1CC2CCC1C2)C(F)(F)F.
What is the InChIKey of [2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 2-methylprop-2-enoate?
The InChIKey is XBMZNCSLRAVMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O2/c1-8(2)12(18)19-13(3,14(15,16)17)11-7-9-4-5-10(11)6-9/h9-11H,1,4-7H2,2-3H3.
What are the key properties of [2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 2-methylprop-2-enoate?
[2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 2-methylprop-2-enoate has a molecular weight of 276.30 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 90250897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).