(2-methyl-2-adamantyl) 2-fluoroprop-2-enoate

C14H19FO2 — CID 58662880

IUPAC(2-methyl-2-adamantyl) 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H19FO2/c1-8(15)13(16)17-14(2)11-4-9-3-10(6-11)7-12(14)5-9/h9-12H,1,3-7H2,2H3
InChIKeyQAFVIYWGBDGLNM-UHFFFAOYSA-N
MW238.30 g/mol
LogP3.23
Rot. Bonds2

About (2-methyl-2-adamantyl) 2-fluoroprop-2-enoate

(2-methyl-2-adamantyl) 2-fluoroprop-2-enoate (PubChem CID 58662880) has the molecular formula C14H19FO2 and a molecular weight of 238.30 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-fluoroprop-2-enoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 2-fluoroprop-2-enoate
PubChem CID58662880
Molecular FormulaC14H19FO2
Molecular Weight238.30 g/mol
Exact Mass238.14
IUPAC Name(2-methyl-2-adamantyl) 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H19FO2/c1-8(15)13(16)17-14(2)11-4-9-3-10(6-11)7-12(14)5-9/h9-12H,1,3-7H2,2H3
InChIKeyQAFVIYWGBDGLNM-UHFFFAOYSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 53.23
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-methyl-2-adamantyl) 2-fluoroprop-2-enoate?
The IUPAC name of (2-methyl-2-adamantyl) 2-fluoroprop-2-enoate (CID 58662880) is (2-methyl-2-adamantyl) 2-fluoroprop-2-enoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 2-fluoroprop-2-enoate?
The canonical SMILES for (2-methyl-2-adamantyl) 2-fluoroprop-2-enoate is C=C(F)C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 2-fluoroprop-2-enoate?
The InChIKey is QAFVIYWGBDGLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO2/c1-8(15)13(16)17-14(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-fluoroprop-2-enoate?
(2-methyl-2-adamantyl) 2-fluoroprop-2-enoate has a molecular weight of 238.30 g/mol, XLogP of 3.23, 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-fluoroprop-2-enoate is sourced from PubChem (CID 58662880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).