(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate

C14H17F3O3 — CID 23593430

IUPAC(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C14H17F3O3/c1-8(14(15,16)17)11(18)20-13-5-9-2-10(6-13)4-12(19,3-9)7-13/h9-10,19H,1-7H2
InChIKeyCUQIZOPBABDDBR-UHFFFAOYSA-N
MW290.28 g/mol
LogP2.73
Rot. Bonds2

About (3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate

(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate (PubChem CID 23593430) has the molecular formula C14H17F3O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate
PubChem CID23593430
Molecular FormulaC14H17F3O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C14H17F3O3/c1-8(14(15,16)17)11(18)20-13-5-9-2-10(6-13)4-12(19,3-9)7-13/h9-10,19H,1-7H2
InChIKeyCUQIZOPBABDDBR-UHFFFAOYSA-N
XLogP2.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-(trifluoromethylsulfonyloxy)-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate
CID 87739419
[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
CID 58079089
(3-hydroxy-1-adamantyl) 2,3-dimethyl-2-propan-2-ylbutanoate
CID 134214124
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 88930406
ethane;(2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 143714438
[2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate
CID 101166645
[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate
CID 59616251
[(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate
CID 23583089
1,1-difluoro-2-[[3-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 88879176
(3-hydroxy-1-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 58961909
[3-(sulfanylmethyl)-1-adamantyl]methyl 2-(trifluoromethyl)prop-2-enoate
CID 87739568
2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate
CID 59602370

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of (3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate (CID 23593430) is (3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for (3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for (3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F.
What is the InChIKey of (3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is CUQIZOPBABDDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3/c1-8(14(15,16)17)11(18)20-13-5-9-2-10(6-13)4-12(19,3-9)7-13/h9-10,19H,1-7H2.
What are the key properties of (3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate?
(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 290.28 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 23593430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).