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

C21H23F3O2 — CID 5353022

IUPAC1-adamantylmethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H23F3O2/c22-21(23,24)18-3-1-2-14(9-18)4-5-19(25)26-13-20-10-15-6-16(11-20)8-17(7-15)12-20/h1-5,9,15-17H,6-8,10-13H2/b5-4+
InChIKeyANIWTKAOBMFSNQ-SNAWJCMRSA-N
MW364.41 g/mol
LogP5.48
Rot. Bonds4

About 1-adamantylmethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

1-adamantylmethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 5353022) has the molecular formula C21H23F3O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 1-adamantylmethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name1-adamantylmethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID5353022
Molecular FormulaC21H23F3O2
Molecular Weight364.41 g/mol
Exact Mass364.17
IUPAC Name1-adamantylmethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H23F3O2/c22-21(23,24)18-3-1-2-14(9-18)4-5-19(25)26-13-20-10-15-6-16(11-20)8-17(7-15)12-20/h1-5,9,15-17H,6-8,10-13H2/b5-4+
InChIKeyANIWTKAOBMFSNQ-SNAWJCMRSA-N
XLogP5.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.41
LogP ≤ 55.48
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

3-tricyclo[4.3.1.13,8]undecanylmethyl 3-phenylprop-2-enoate
CID 57365969
(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
CID 5375564
butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 531643
[2-(ethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2571383
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2571455
(2,6-dichlorophenyl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 3560338
(5-oxopyrrolidin-2-yl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 78841437
[2-(1-adamantyl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355445
[2-(1-adamantyl)-2-oxoethyl] (Z)-3-(3-fluorophenyl)prop-2-enoate
CID 92964577
(2-oxo-2-phenothiazin-10-ylethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5217629
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 46650663

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of 1-adamantylmethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 5353022) is 1-adamantylmethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for 1-adamantylmethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for 1-adamantylmethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is O=C(/C=C/c1cccc(C(F)(F)F)c1)OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantylmethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is ANIWTKAOBMFSNQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H23F3O2/c22-21(23,24)18-3-1-2-14(9-18)4-5-19(25)26-13-20-10-15-6-16(11-20)8-17(7-15)12-20/h1-5,9,15-17H,6-8,10-13H2/b5-4+.
What are the key properties of 1-adamantylmethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
1-adamantylmethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 364.41 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 5353022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).