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

C14H17F3O2 — CID 10125378

IUPAC1-adamantyl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C14H17F3O2/c1-8(14(15,16)17)12(18)19-13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11H,1-7H2
InChIKeyDYAJUPVTCAQGQU-UHFFFAOYSA-N
MW274.28 g/mol
LogP3.62
Rot. Bonds2

About 1-adamantyl 2-(trifluoromethyl)prop-2-enoate

1-adamantyl 2-(trifluoromethyl)prop-2-enoate (PubChem CID 10125378) has the molecular formula C14H17F3O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-adamantyl 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name1-adamantyl 2-(trifluoromethyl)prop-2-enoate
PubChem CID10125378
Molecular FormulaC14H17F3O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC Name1-adamantyl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C14H17F3O2/c1-8(14(15,16)17)12(18)19-13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11H,1-7H2
InChIKeyDYAJUPVTCAQGQU-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
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-adamantyl 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of 1-adamantyl 2-(trifluoromethyl)prop-2-enoate (CID 10125378) is 1-adamantyl 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for 1-adamantyl 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for 1-adamantyl 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC12CC3CC(CC(C3)C1)C2)C(F)(F)F.
What is the InChIKey of 1-adamantyl 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is DYAJUPVTCAQGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O2/c1-8(14(15,16)17)12(18)19-13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11H,1-7H2.
What are the key properties of 1-adamantyl 2-(trifluoromethyl)prop-2-enoate?
1-adamantyl 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 274.28 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 10125378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).