2-adamantyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C20H21F3O2 — CID 5353021

IUPAC2-adamantyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H21F3O2/c21-20(22,23)17-3-1-2-12(11-17)4-5-18(24)25-19-15-7-13-6-14(9-15)10-16(19)8-13/h1-5,11,13-16,19H,6-10H2/b5-4+
InChIKeyJKVWNHCROYFDQC-SNAWJCMRSA-N
MW350.38 g/mol
LogP5.09
Rot. Bonds3

About 2-adamantyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

2-adamantyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 5353021) has the molecular formula C20H21F3O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-adamantyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-adamantyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID5353021
Molecular FormulaC20H21F3O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name2-adamantyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H21F3O2/c21-20(22,23)17-3-1-2-12(11-17)4-5-18(24)25-19-15-7-13-6-14(9-15)10-16(19)8-13/h1-5,11,13-16,19H,6-10H2/b5-4+
InChIKeyJKVWNHCROYFDQC-SNAWJCMRSA-N
XLogP5.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.38
LogP ≤ 55.09
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-adamantyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of 2-adamantyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 5353021) is 2-adamantyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for 2-adamantyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for 2-adamantyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is O=C(/C=C/c1cccc(C(F)(F)F)c1)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-adamantyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is JKVWNHCROYFDQC-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H21F3O2/c21-20(22,23)17-3-1-2-12(11-17)4-5-18(24)25-19-15-7-13-6-14(9-15)10-16(19)8-13/h1-5,11,13-16,19H,6-10H2/b5-4+.
What are the key properties of 2-adamantyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
2-adamantyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 350.38 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 5353021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).