[1-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]cyclohexyl] 2-iodobutanoate

C17H23F6IO4 — CID 155096352

IUPAC[1-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]cyclohexyl] 2-iodobutanoate
SMILESCCC(I)C(=O)OC1(C(OC(=O)C(C)C)(C(F)(F)F)C(F)(F)F)CCCCC1
InChIInChI=1S/C17H23F6IO4/c1-4-11(24)13(26)27-14(8-6-5-7-9-14)15(16(18,19)20,17(21,22)23)28-12(25)10(2)3/h10-11H,4-9H2,1-3H3
InChIKeyWSCSTSJLPFKFRY-UHFFFAOYSA-N
MW532.26 g/mol
LogP5.51
Rot. Bonds6

About [1-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]cyclohexyl] 2-iodobutanoate

[1-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]cyclohexyl] 2-iodobutanoate (PubChem CID 155096352) has the molecular formula C17H23F6IO4 and a molecular weight of 532.26 g/mol. Its IUPAC name is [1-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]cyclohexyl] 2-iodobutanoate.

Molecular Properties

Compound Name[1-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]cyclohexyl] 2-iodobutanoate
PubChem CID155096352
Molecular FormulaC17H23F6IO4
Molecular Weight532.26 g/mol
Exact Mass532.05
IUPAC Name[1-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]cyclohexyl] 2-iodobutanoate
SMILESCCC(I)C(=O)OC1(C(OC(=O)C(C)C)(C(F)(F)F)C(F)(F)F)CCCCC1
InChIInChI=1S/C17H23F6IO4/c1-4-11(24)13(26)27-14(8-6-5-7-9-14)15(16(18,19)20,17(21,22)23)28-12(25)10(2)3/h10-11H,4-9H2,1-3H3
InChIKeyWSCSTSJLPFKFRY-UHFFFAOYSA-N
XLogP5.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.26
LogP ≤ 55.51
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'}

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Related Compounds

[1-(2-methylbutan-2-yl)cyclohexyl] 2-iodobutanoate
CID 126664053
[2-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-iodobutanoate
CID 155096358
(1-ethylcyclohexyl) 2-iodobutanoate
CID 130346146
[1-(3-methylpentan-3-yl)cyclopentyl] 2-methylbutanoate
CID 122644606
[1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclopentyl]propan-2-yl] 2,2-dimethylpropanoate
CID 118548747
2-[1-[1-amino-2-[2-(2-methylpropanoyloxy)propan-2-yloxy]-2-oxoethyl]cyclohexyl]acetic acid
CID 68800596
1,1-difluoro-2-[1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclohexyl]propan-2-yl]oxy-2-oxoethanesulfonic acid
CID 121360604
[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] (Z)-2,7-dimethyloct-4-enoate
CID 89107808
[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodobutanoate
CID 126552258
(3,5,7-trihydroxy-1-adamantyl) 2-iodobutanoate
CID 129121576
[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-iodobutanoate
CID 129168334
[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

Frequently Asked Questions

What is the IUPAC name of [1-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]cyclohexyl] 2-iodobutanoate?
The IUPAC name of [1-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]cyclohexyl] 2-iodobutanoate (CID 155096352) is [1-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]cyclohexyl] 2-iodobutanoate.
What is the SMILES notation for [1-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]cyclohexyl] 2-iodobutanoate?
The canonical SMILES for [1-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]cyclohexyl] 2-iodobutanoate is CCC(I)C(=O)OC1(C(OC(=O)C(C)C)(C(F)(F)F)C(F)(F)F)CCCCC1.
What is the InChIKey of [1-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]cyclohexyl] 2-iodobutanoate?
The InChIKey is WSCSTSJLPFKFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F6IO4/c1-4-11(24)13(26)27-14(8-6-5-7-9-14)15(16(18,19)20,17(21,22)23)28-12(25)10(2)3/h10-11H,4-9H2,1-3H3.
What are the key properties of [1-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]cyclohexyl] 2-iodobutanoate?
[1-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]cyclohexyl] 2-iodobutanoate has a molecular weight of 532.26 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]cyclohexyl] 2-iodobutanoate is sourced from PubChem (CID 155096352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).