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

C17H23F3O2 — CID 23399641

IUPAC2-(2-adamantyl)propan-2-yl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C1C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C17H23F3O2/c1-9(17(18,19)20)15(21)22-16(2,3)14-12-5-10-4-11(7-12)8-13(14)6-10/h10-14H,1,4-8H2,2-3H3
InChIKeyIETKXGUHNLIVNU-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.50
Rot. Bonds3

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

2-(2-adamantyl)propan-2-yl 2-(trifluoromethyl)prop-2-enoate (PubChem CID 23399641) has the molecular formula C17H23F3O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-(2-adamantyl)propan-2-yl 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name2-(2-adamantyl)propan-2-yl 2-(trifluoromethyl)prop-2-enoate
PubChem CID23399641
Molecular FormulaC17H23F3O2
Molecular Weight316.36 g/mol
Exact Mass316.17
IUPAC Name2-(2-adamantyl)propan-2-yl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C1C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C17H23F3O2/c1-9(17(18,19)20)15(21)22-16(2,3)14-12-5-10-4-11(7-12)8-13(14)6-10/h10-14H,1,4-8H2,2-3H3
InChIKeyIETKXGUHNLIVNU-UHFFFAOYSA-N
XLogP4.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.50
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-adamantyl)propan-2-yl 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of 2-(2-adamantyl)propan-2-yl 2-(trifluoromethyl)prop-2-enoate (CID 23399641) is 2-(2-adamantyl)propan-2-yl 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for 2-(2-adamantyl)propan-2-yl 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for 2-(2-adamantyl)propan-2-yl 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC(C)(C)C1C2CC3CC(C2)CC1C3)C(F)(F)F.
What is the InChIKey of 2-(2-adamantyl)propan-2-yl 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is IETKXGUHNLIVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O2/c1-9(17(18,19)20)15(21)22-16(2,3)14-12-5-10-4-11(7-12)8-13(14)6-10/h10-14H,1,4-8H2,2-3H3.
What are the key properties of 2-(2-adamantyl)propan-2-yl 2-(trifluoromethyl)prop-2-enoate?
2-(2-adamantyl)propan-2-yl 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 316.36 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)propan-2-yl 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 23399641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).