2-[6,6-difluoro-5-hydroxy-5-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodo-2-methylbutanoate

C15H20F5IO3 — CID 138474338

IUPAC2-[6,6-difluoro-5-hydroxy-5-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OCCC1CC2CC1C(F)(F)C2(O)C(F)(F)F
InChIInChI=1S/C15H20F5IO3/c1-3-12(2,21)11(22)24-5-4-8-6-9-7-10(8)14(16,17)13(9,23)15(18,19)20/h8-10,23H,3-7H2,1-2H3
InChIKeyVPLWUVZAGIYOQD-UHFFFAOYSA-N
MW470.22 g/mol
LogP4.11
Rot. Bonds5

About 2-[6,6-difluoro-5-hydroxy-5-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodo-2-methylbutanoate

2-[6,6-difluoro-5-hydroxy-5-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodo-2-methylbutanoate (PubChem CID 138474338) has the molecular formula C15H20F5IO3 and a molecular weight of 470.22 g/mol. Its IUPAC name is 2-[6,6-difluoro-5-hydroxy-5-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodo-2-methylbutanoate.

Molecular Properties

Compound Name2-[6,6-difluoro-5-hydroxy-5-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodo-2-methylbutanoate
PubChem CID138474338
Molecular FormulaC15H20F5IO3
Molecular Weight470.22 g/mol
Exact Mass470.04
IUPAC Name2-[6,6-difluoro-5-hydroxy-5-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OCCC1CC2CC1C(F)(F)C2(O)C(F)(F)F
InChIInChI=1S/C15H20F5IO3/c1-3-12(2,21)11(22)24-5-4-8-6-9-7-10(8)14(16,17)13(9,23)15(18,19)20/h8-10,23H,3-7H2,1-2H3
InChIKeyVPLWUVZAGIYOQD-UHFFFAOYSA-N
XLogP4.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.22
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-methylbutanoate
CID 134565513
(3-hydroxy-1-adamantyl)methyl 2-iodo-2-methylbutanoate
CID 129121521
[2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-iodo-2-methylbutanoate
CID 134565476
(5-cyano-2-bicyclo[2.2.1]heptanyl)methyl 2-iodo-2-methylbutanoate
CID 129168515
3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-iodo-2-methylbutanoate
CID 134565456
[2-hydroxy-2,4-bis(trifluoromethyl)oxan-4-yl] 2-iodo-2-methylbutanoate
CID 134565399
[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.2]octanyl] 2-iodo-2-methylbutanoate
CID 134565509
2-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]ethyl 2,2-dimethylpropanoate
CID 130411198
(5,6,6-trifluoro-5-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl prop-2-enoate
CID 166810420
6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hexyl 2,2-dimethylpropanoate
CID 15851152
(2-ethyl-2-adamantyl) 2-fluoro-2-methylbutanoate
CID 58823640
(2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl) 2-iodo-2-methylbutanoate
CID 129168469

Frequently Asked Questions

What is the IUPAC name of 2-[6,6-difluoro-5-hydroxy-5-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodo-2-methylbutanoate?
The IUPAC name of 2-[6,6-difluoro-5-hydroxy-5-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodo-2-methylbutanoate (CID 138474338) is 2-[6,6-difluoro-5-hydroxy-5-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodo-2-methylbutanoate.
What is the SMILES notation for 2-[6,6-difluoro-5-hydroxy-5-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodo-2-methylbutanoate?
The canonical SMILES for 2-[6,6-difluoro-5-hydroxy-5-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodo-2-methylbutanoate is CCC(C)(I)C(=O)OCCC1CC2CC1C(F)(F)C2(O)C(F)(F)F.
What is the InChIKey of 2-[6,6-difluoro-5-hydroxy-5-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodo-2-methylbutanoate?
The InChIKey is VPLWUVZAGIYOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F5IO3/c1-3-12(2,21)11(22)24-5-4-8-6-9-7-10(8)14(16,17)13(9,23)15(18,19)20/h8-10,23H,3-7H2,1-2H3.
What are the key properties of 2-[6,6-difluoro-5-hydroxy-5-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodo-2-methylbutanoate?
2-[6,6-difluoro-5-hydroxy-5-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodo-2-methylbutanoate has a molecular weight of 470.22 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,6-difluoro-5-hydroxy-5-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodo-2-methylbutanoate is sourced from PubChem (CID 138474338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).