[1-(2-bicyclo[2.2.1]heptanyl)-1-[4-(trifluoromethyl)phenyl]ethyl] 2-methylprop-2-enoate

C20H23F3O2 — CID 89477195

IUPAC[1-(2-bicyclo[2.2.1]heptanyl)-1-[4-(trifluoromethyl)phenyl]ethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(c1ccc(C(F)(F)F)cc1)C1CC2CCC1C2
InChIInChI=1S/C20H23F3O2/c1-12(2)18(24)25-19(3,17-11-13-4-5-14(17)10-13)15-6-8-16(9-7-15)20(21,22)23/h6-9,13-14,17H,1,4-5,10-11H2,2-3H3
InChIKeyRPQSNDCJKGDZDP-UHFFFAOYSA-N
MW352.40 g/mol
LogP5.48
Rot. Bonds4

About [1-(2-bicyclo[2.2.1]heptanyl)-1-[4-(trifluoromethyl)phenyl]ethyl] 2-methylprop-2-enoate

[1-(2-bicyclo[2.2.1]heptanyl)-1-[4-(trifluoromethyl)phenyl]ethyl] 2-methylprop-2-enoate (PubChem CID 89477195) has the molecular formula C20H23F3O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is [1-(2-bicyclo[2.2.1]heptanyl)-1-[4-(trifluoromethyl)phenyl]ethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(2-bicyclo[2.2.1]heptanyl)-1-[4-(trifluoromethyl)phenyl]ethyl] 2-methylprop-2-enoate
PubChem CID89477195
Molecular FormulaC20H23F3O2
Molecular Weight352.40 g/mol
Exact Mass352.17
IUPAC Name[1-(2-bicyclo[2.2.1]heptanyl)-1-[4-(trifluoromethyl)phenyl]ethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(c1ccc(C(F)(F)F)cc1)C1CC2CCC1C2
InChIInChI=1S/C20H23F3O2/c1-12(2)18(24)25-19(3,17-11-13-4-5-14(17)10-13)15-6-8-16(9-7-15)20(21,22)23/h6-9,13-14,17H,1,4-5,10-11H2,2-3H3
InChIKeyRPQSNDCJKGDZDP-UHFFFAOYSA-N
XLogP5.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.40
LogP ≤ 55.48
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 [1-(2-bicyclo[2.2.1]heptanyl)-1-[4-(trifluoromethyl)phenyl]ethyl] 2-methylprop-2-enoate?
The IUPAC name of [1-(2-bicyclo[2.2.1]heptanyl)-1-[4-(trifluoromethyl)phenyl]ethyl] 2-methylprop-2-enoate (CID 89477195) is [1-(2-bicyclo[2.2.1]heptanyl)-1-[4-(trifluoromethyl)phenyl]ethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(2-bicyclo[2.2.1]heptanyl)-1-[4-(trifluoromethyl)phenyl]ethyl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(2-bicyclo[2.2.1]heptanyl)-1-[4-(trifluoromethyl)phenyl]ethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(c1ccc(C(F)(F)F)cc1)C1CC2CCC1C2.
What is the InChIKey of [1-(2-bicyclo[2.2.1]heptanyl)-1-[4-(trifluoromethyl)phenyl]ethyl] 2-methylprop-2-enoate?
The InChIKey is RPQSNDCJKGDZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3O2/c1-12(2)18(24)25-19(3,17-11-13-4-5-14(17)10-13)15-6-8-16(9-7-15)20(21,22)23/h6-9,13-14,17H,1,4-5,10-11H2,2-3H3.
What are the key properties of [1-(2-bicyclo[2.2.1]heptanyl)-1-[4-(trifluoromethyl)phenyl]ethyl] 2-methylprop-2-enoate?
[1-(2-bicyclo[2.2.1]heptanyl)-1-[4-(trifluoromethyl)phenyl]ethyl] 2-methylprop-2-enoate has a molecular weight of 352.40 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bicyclo[2.2.1]heptanyl)-1-[4-(trifluoromethyl)phenyl]ethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 89477195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).