methyl 2-[3-(trifluoromethyl)-1-adamantyl]prop-2-enoate

C15H19F3O2 — CID 175603287

IUPACmethyl 2-[3-(trifluoromethyl)-1-adamantyl]prop-2-enoate
SMILESC=C(C(=O)OC)C12CC3CC(C1)CC(C(F)(F)F)(C3)C2
InChIInChI=1S/C15H19F3O2/c1-9(12(19)20-2)13-4-10-3-11(5-13)7-14(6-10,8-13)15(16,17)18/h10-11H,1,3-8H2,2H3
InChIKeyYIJDJPCYNRBAMD-UHFFFAOYSA-N
MW288.31 g/mol
LogP3.86
Rot. Bonds2

About methyl 2-[3-(trifluoromethyl)-1-adamantyl]prop-2-enoate

methyl 2-[3-(trifluoromethyl)-1-adamantyl]prop-2-enoate (PubChem CID 175603287) has the molecular formula C15H19F3O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is methyl 2-[3-(trifluoromethyl)-1-adamantyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[3-(trifluoromethyl)-1-adamantyl]prop-2-enoate
PubChem CID175603287
Molecular FormulaC15H19F3O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Namemethyl 2-[3-(trifluoromethyl)-1-adamantyl]prop-2-enoate
SMILESC=C(C(=O)OC)C12CC3CC(C1)CC(C(F)(F)F)(C3)C2
InChIInChI=1S/C15H19F3O2/c1-9(12(19)20-2)13-4-10-3-11(5-13)7-14(6-10,8-13)15(16,17)18/h10-11H,1,3-8H2,2H3
InChIKeyYIJDJPCYNRBAMD-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
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 methyl 2-[3-(trifluoromethyl)-1-adamantyl]prop-2-enoate?
The IUPAC name of methyl 2-[3-(trifluoromethyl)-1-adamantyl]prop-2-enoate (CID 175603287) is methyl 2-[3-(trifluoromethyl)-1-adamantyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[3-(trifluoromethyl)-1-adamantyl]prop-2-enoate?
The canonical SMILES for methyl 2-[3-(trifluoromethyl)-1-adamantyl]prop-2-enoate is C=C(C(=O)OC)C12CC3CC(C1)CC(C(F)(F)F)(C3)C2.
What is the InChIKey of methyl 2-[3-(trifluoromethyl)-1-adamantyl]prop-2-enoate?
The InChIKey is YIJDJPCYNRBAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O2/c1-9(12(19)20-2)13-4-10-3-11(5-13)7-14(6-10,8-13)15(16,17)18/h10-11H,1,3-8H2,2H3.
What are the key properties of methyl 2-[3-(trifluoromethyl)-1-adamantyl]prop-2-enoate?
methyl 2-[3-(trifluoromethyl)-1-adamantyl]prop-2-enoate has a molecular weight of 288.31 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(trifluoromethyl)-1-adamantyl]prop-2-enoate is sourced from PubChem (CID 175603287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).