2-adamantyl 2-(trifluoromethyl)prop-2-enoate

C14H17F3O2 — CID 10214718

IUPAC2-adamantyl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C14H17F3O2/c1-7(14(15,16)17)13(18)19-12-10-3-8-2-9(5-10)6-11(12)4-8/h8-12H,1-6H2
InChIKeySGKIBVMJOVTORB-UHFFFAOYSA-N
MW274.28 g/mol
LogP3.47
Rot. Bonds2

About 2-adamantyl 2-(trifluoromethyl)prop-2-enoate

2-adamantyl 2-(trifluoromethyl)prop-2-enoate (PubChem CID 10214718) has the molecular formula C14H17F3O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-adamantyl 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name2-adamantyl 2-(trifluoromethyl)prop-2-enoate
PubChem CID10214718
Molecular FormulaC14H17F3O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC Name2-adamantyl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C14H17F3O2/c1-7(14(15,16)17)13(18)19-12-10-3-8-2-9(5-10)6-11(12)4-8/h8-12H,1-6H2
InChIKeySGKIBVMJOVTORB-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 53.47
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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Related Compounds

2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)prop-2-enoate
CID 20768646
2-adamantyl 2-methylprop-2-enoate
CID 12039948
ethane;(2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 143714438
2-adamantyl carbonochloridate
CID 10878537
2-(2-adamantyloxy)-2,2-difluoroacetate
CID 164747622
5-(2-adamantyloxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid
CID 164747747
(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 23593430
1-(2-adamantyloxy)-2-fluoro-1-oxopropane-2-sulfonic acid
CID 123331204
bis(2-adamantyl) butanedioate
CID 91715078
[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
CID 58975618
[3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentan-3-yl] 2-(trifluoromethyl)prop-2-enoate
CID 87940504
ethyl 5-[2-(trifluoromethyl)prop-2-enoyloxy]bicyclo[2.2.1]heptane-2-carboxylate
CID 91376261

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of 2-adamantyl 2-(trifluoromethyl)prop-2-enoate (CID 10214718) is 2-adamantyl 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for 2-adamantyl 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for 2-adamantyl 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1C2CC3CC(C2)CC1C3)C(F)(F)F.
What is the InChIKey of 2-adamantyl 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is SGKIBVMJOVTORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O2/c1-7(14(15,16)17)13(18)19-12-10-3-8-2-9(5-10)6-11(12)4-8/h8-12H,1-6H2.
What are the key properties of 2-adamantyl 2-(trifluoromethyl)prop-2-enoate?
2-adamantyl 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 274.28 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 10214718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).