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

C16H21F3O2 — CID 10063480

IUPAC(2-ethyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(CC)C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C16H21F3O2/c1-3-15(21-14(20)9(2)16(17,18)19)12-5-10-4-11(7-12)8-13(15)6-10/h10-13H,2-8H2,1H3
InChIKeyHRWOODPGZZKARJ-UHFFFAOYSA-N
MW302.34 g/mol
LogP4.25
Rot. Bonds3

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

(2-ethyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate (PubChem CID 10063480) has the molecular formula C16H21F3O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
PubChem CID10063480
Molecular FormulaC16H21F3O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name(2-ethyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(CC)C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C16H21F3O2/c1-3-15(21-14(20)9(2)16(17,18)19)12-5-10-4-11(7-12)8-13(15)6-10/h10-13H,2-8H2,1H3
InChIKeyHRWOODPGZZKARJ-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 54.25
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-ethyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of (2-ethyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate (CID 10063480) is (2-ethyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for (2-ethyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for (2-ethyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1(CC)C2CC3CC(C2)CC1C3)C(F)(F)F.
What is the InChIKey of (2-ethyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is HRWOODPGZZKARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O2/c1-3-15(21-14(20)9(2)16(17,18)19)12-5-10-4-11(7-12)8-13(15)6-10/h10-13H,2-8H2,1H3.
What are the key properties of (2-ethyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate?
(2-ethyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 302.34 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 10063480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).