(5,6,6-trifluoro-5-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl prop-2-enoate

C11H13F3O3 — CID 166810420

IUPAC(5,6,6-trifluoro-5-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl prop-2-enoate
SMILESC=CC(=O)OCC1CC2CC1C(F)(F)C2(O)F
InChIInChI=1S/C11H13F3O3/c1-2-9(15)17-5-6-3-7-4-8(6)10(12,13)11(7,14)16/h2,6-8,16H,1,3-5H2
InChIKeyBDKNPRHGOILSFT-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.66
Rot. Bonds3

About (5,6,6-trifluoro-5-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl prop-2-enoate

(5,6,6-trifluoro-5-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl prop-2-enoate (PubChem CID 166810420) has the molecular formula C11H13F3O3 and a molecular weight of 250.22 g/mol. Its IUPAC name is (5,6,6-trifluoro-5-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl prop-2-enoate.

Molecular Properties

Compound Name(5,6,6-trifluoro-5-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl prop-2-enoate
PubChem CID166810420
Molecular FormulaC11H13F3O3
Molecular Weight250.22 g/mol
Exact Mass250.08
IUPAC Name(5,6,6-trifluoro-5-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl prop-2-enoate
SMILESC=CC(=O)OCC1CC2CC1C(F)(F)C2(O)F
InChIInChI=1S/C11H13F3O3/c1-2-9(15)17-5-6-3-7-4-8(6)10(12,13)11(7,14)16/h2,6-8,16H,1,3-5H2
InChIKeyBDKNPRHGOILSFT-UHFFFAOYSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.66
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

(2,2-difluorooxetan-3-yl)methyl prop-2-enoate
CID 122420839
[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl prop-2-enoate
CID 11816189
(4-ethenyl-2-methylcyclopentyl)methyl prop-2-enoate
CID 142801588
[2-(trifluoromethoxy)cyclobutyl]methyl prop-2-enoate
CID 151236845
2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl prop-2-enoate
CID 102248229
(2,2,6,6-tetramethylpiperidin-4-yl)methyl prop-2-enoate
CID 141004528
oxiran-2-ylmethyl prop-2-enoate;sulfane
CID 174424436
[3-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl prop-2-enoate
CID 91104364
[(1S,2R,6S,7R,8R,9S)-9-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl prop-2-enoate
CID 129490885
[(1S,2R,6R,7R,8R,9S)-9-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl prop-2-enoate
CID 129490884
oxetan-2-ylmethyl prop-2-enoate
CID 23067256
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl prop-2-enoate
CID 3517032

Frequently Asked Questions

What is the IUPAC name of (5,6,6-trifluoro-5-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl prop-2-enoate?
The IUPAC name of (5,6,6-trifluoro-5-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl prop-2-enoate (CID 166810420) is (5,6,6-trifluoro-5-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl prop-2-enoate.
What is the SMILES notation for (5,6,6-trifluoro-5-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl prop-2-enoate?
The canonical SMILES for (5,6,6-trifluoro-5-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl prop-2-enoate is C=CC(=O)OCC1CC2CC1C(F)(F)C2(O)F.
What is the InChIKey of (5,6,6-trifluoro-5-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl prop-2-enoate?
The InChIKey is BDKNPRHGOILSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O3/c1-2-9(15)17-5-6-3-7-4-8(6)10(12,13)11(7,14)16/h2,6-8,16H,1,3-5H2.
What are the key properties of (5,6,6-trifluoro-5-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl prop-2-enoate?
(5,6,6-trifluoro-5-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl prop-2-enoate has a molecular weight of 250.22 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6,6-trifluoro-5-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl prop-2-enoate is sourced from PubChem (CID 166810420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).