[2-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-iodobutanoate

C18H23F6IO4 — CID 155096358

IUPAC[2-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-iodobutanoate
SMILESCCC(I)C(=O)OC1(C(OC(=O)C(C)C)(C(F)(F)F)C(F)(F)F)CC2CCC1C2
InChIInChI=1S/C18H23F6IO4/c1-4-12(25)14(27)28-15(8-10-5-6-11(15)7-10)16(17(19,20)21,18(22,23)24)29-13(26)9(2)3/h9-12H,4-8H2,1-3H3
InChIKeyWYBNGTRXGVIJDU-UHFFFAOYSA-N
MW544.27 g/mol
LogP5.36
Rot. Bonds6

About [2-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-iodobutanoate

[2-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-iodobutanoate (PubChem CID 155096358) has the molecular formula C18H23F6IO4 and a molecular weight of 544.27 g/mol. Its IUPAC name is [2-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-iodobutanoate.

Molecular Properties

Compound Name[2-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-iodobutanoate
PubChem CID155096358
Molecular FormulaC18H23F6IO4
Molecular Weight544.27 g/mol
Exact Mass544.05
IUPAC Name[2-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-iodobutanoate
SMILESCCC(I)C(=O)OC1(C(OC(=O)C(C)C)(C(F)(F)F)C(F)(F)F)CC2CCC1C2
InChIInChI=1S/C18H23F6IO4/c1-4-12(25)14(27)28-15(8-10-5-6-11(15)7-10)16(17(19,20)21,18(22,23)24)29-13(26)9(2)3/h9-12H,4-8H2,1-3H3
InChIKeyWYBNGTRXGVIJDU-UHFFFAOYSA-N
XLogP5.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.27
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-iodobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 122663952
[1-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]cyclohexyl] 2-iodobutanoate
CID 155096352
[2-(hydroxymethyl)-2-adamantyl]methyl 2-iodobutanoate
CID 129121870
2-(1-adamantyl)butan-2-yl 2-iodobutanoate
CID 134565470
[2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate
CID 101166645
1,1,1,3,3,3-hexafluoro-2-(2-fluoro-2-bicyclo[2.2.1]heptanyl)propan-2-ol;2-methylpropane
CID 91230238
tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate
CID 58205797
[6-fluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methyl-3-bicyclo[3.2.1]octanyl] 2-methylpropanoate
CID 143282719
(3,5,7-trihydroxy-1-adamantyl) 2-iodobutanoate
CID 129121576
(2R)-2-butan-2-yl-2-methylbicyclo[2.2.1]heptane
CID 59033980
(2-methyl-2-adamantyl)methoxymethyl 2-iodobutanoate
CID 129168313
(5-ethyl-5-hydroxy-2-bicyclo[2.2.1]heptanyl) 2-iodobutanoate
CID 129121739

Frequently Asked Questions

What is the IUPAC name of [2-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-iodobutanoate?
The IUPAC name of [2-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-iodobutanoate (CID 155096358) is [2-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-iodobutanoate.
What is the SMILES notation for [2-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-iodobutanoate?
The canonical SMILES for [2-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-iodobutanoate is CCC(I)C(=O)OC1(C(OC(=O)C(C)C)(C(F)(F)F)C(F)(F)F)CC2CCC1C2.
What is the InChIKey of [2-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-iodobutanoate?
The InChIKey is WYBNGTRXGVIJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F6IO4/c1-4-12(25)14(27)28-15(8-10-5-6-11(15)7-10)16(17(19,20)21,18(22,23)24)29-13(26)9(2)3/h9-12H,4-8H2,1-3H3.
What are the key properties of [2-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-iodobutanoate?
[2-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-iodobutanoate has a molecular weight of 544.27 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-iodobutanoate is sourced from PubChem (CID 155096358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).