[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-methylbutanoate

C16H21F6IO3 — CID 134565513

IUPAC[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OCC1CC2CC1CC2C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H21F6IO3/c1-3-13(2,23)12(24)26-7-10-5-9-4-8(10)6-11(9)14(25,15(17,18)19)16(20,21)22/h8-11,25H,3-7H2,1-2H3
InChIKeyKUHBLLFGDZKVTB-UHFFFAOYSA-N
MW502.23 g/mol
LogP4.65
Rot. Bonds5

About [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-methylbutanoate

[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-methylbutanoate (PubChem CID 134565513) has the molecular formula C16H21F6IO3 and a molecular weight of 502.23 g/mol. Its IUPAC name is [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-methylbutanoate.

Molecular Properties

Compound Name[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-methylbutanoate
PubChem CID134565513
Molecular FormulaC16H21F6IO3
Molecular Weight502.23 g/mol
Exact Mass502.04
IUPAC Name[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OCC1CC2CC1CC2C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H21F6IO3/c1-3-13(2,23)12(24)26-7-10-5-9-4-8(10)6-11(9)14(25,15(17,18)19)16(20,21)22/h8-11,25H,3-7H2,1-2H3
InChIKeyKUHBLLFGDZKVTB-UHFFFAOYSA-N
XLogP4.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.23
LogP ≤ 54.65
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'}

Analyze [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-methylbutanoate with MolForge

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Related Compounds

(5-cyano-2-bicyclo[2.2.1]heptanyl)methyl 2-iodo-2-methylbutanoate
CID 129168515
2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodobutanoate
CID 137452840
1-O-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 7-O-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl] 2-ethyl-6-methylheptanedioate
CID 162588285
[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-ethylbutanoate
CID 162591288
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-iodo-2-methylbutanoate
CID 138474334
1,1,2,2-tetrafluoro-2-[5-(2-iodoprop-2-enoyloxymethyl)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid
CID 163789189
[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl 2-(aziridin-2-yl)-2-iodoacetate
CID 130335861
[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.2]octanyl] 2-iodo-2-methylbutanoate
CID 134565509
4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-dimethylbutanoate
CID 118041802
2-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]ethyl 2,2-dimethylpropanoate
CID 130411198
2-[6,6-difluoro-5-hydroxy-5-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodo-2-methylbutanoate
CID 138474338
[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate
CID 58455658

Frequently Asked Questions

What is the IUPAC name of [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-methylbutanoate?
The IUPAC name of [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) is [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-methylbutanoate.
What is the SMILES notation for [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-methylbutanoate?
The canonical SMILES for [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-methylbutanoate is CCC(C)(I)C(=O)OCC1CC2CC1CC2C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-methylbutanoate?
The InChIKey is KUHBLLFGDZKVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F6IO3/c1-3-13(2,23)12(24)26-7-10-5-9-4-8(10)6-11(9)14(25,15(17,18)19)16(20,21)22/h8-11,25H,3-7H2,1-2H3.
What are the key properties of [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-methylbutanoate?
[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-methylbutanoate has a molecular weight of 502.23 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-methylbutanoate is sourced from PubChem (CID 134565513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).