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

C15H19F3O2 — CID 11300692

IUPAC(2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C15H19F3O2/c1-8(15(16,17)18)13(19)20-14(2)11-4-9-3-10(6-11)7-12(14)5-9/h9-12H,1,3-7H2,2H3
InChIKeyLKXYIIGMHKAPPU-UHFFFAOYSA-N
MW288.31 g/mol
LogP3.86
Rot. Bonds2

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

(2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate (PubChem CID 11300692) has the molecular formula C15H19F3O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
PubChem CID11300692
Molecular FormulaC15H19F3O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name(2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C15H19F3O2/c1-8(15(16,17)18)13(19)20-14(2)11-4-9-3-10(6-11)7-12(14)5-9/h9-12H,1,3-7H2,2H3
InChIKeyLKXYIIGMHKAPPU-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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Related Compounds

2-Ethyl-2-methacryloyloxyadamantane
CID 9813645
2-Methyladamantan-2-yl Acrylate (stabilized with MEHQ)
CID 11218292
2-Methyl-2-adamantyl methacrylate
CID 9837566
2-Isopropyl-2-methacryloyloxyadamantane
CID 12097425
Adamantyl 2-trifluoromethylacrylate
CID 10125378
(2-Ethyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 10063480
2-(Trifluoromethyl)acrylic acid 2-adamantyl ester
CID 10214718
(2-Butyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 10359280
(1,3,4,4,5,6,6,7,8,8,9,9,10,10-Tetradecafluoro-2-methyl-2-adamantyl) prop-2-enoate
CID 12135723
(3-Ethyl-2-methyl-2-bicyclo[3.3.1]nonanyl) 2-(trifluoromethyl)prop-2-enoate
CID 20762819
(2-Methyl-2-adamantyl) 3,3,3-trifluoropropanoate
CID 20826498
2-Ethyl-2-adamantyl acrylate
CID 22168880

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of (2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate (CID 11300692) is (2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for (2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F.
What is the InChIKey of (2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is LKXYIIGMHKAPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O2/c1-8(15(16,17)18)13(19)20-14(2)11-4-9-3-10(6-11)7-12(14)5-9/h9-12H,1,3-7H2,2H3.
What are the key properties of (2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate?
(2-methyl-2-adamantyl) 2-(trifluoromethyl)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 (2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 11300692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).