[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodo-3-(iodoamino)-2-methylbutanoate

C11H15F6I2NO3 — CID 162555071

IUPAC[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodo-3-(iodoamino)-2-methylbutanoate
SMILESCC(CC(O)(C(F)(F)F)C(F)(F)F)OC(=O)C(C)(I)C(C)NI
InChIInChI=1S/C11H15F6I2NO3/c1-5(23-7(21)8(3,18)6(2)20-19)4-9(22,10(12,13)14)11(15,16)17/h5-6,20,22H,4H2,1-3H3
InChIKeyFKKNPRUNJNHQLA-UHFFFAOYSA-N
MW577.04 g/mol
LogP3.69
Rot. Bonds6

About [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodo-3-(iodoamino)-2-methylbutanoate

[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodo-3-(iodoamino)-2-methylbutanoate (PubChem CID 162555071) has the molecular formula C11H15F6I2NO3 and a molecular weight of 577.04 g/mol. Its IUPAC name is [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodo-3-(iodoamino)-2-methylbutanoate.

Molecular Properties

Compound Name[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodo-3-(iodoamino)-2-methylbutanoate
PubChem CID162555071
Molecular FormulaC11H15F6I2NO3
Molecular Weight577.04 g/mol
Exact Mass576.90
IUPAC Name[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodo-3-(iodoamino)-2-methylbutanoate
SMILESCC(CC(O)(C(F)(F)F)C(F)(F)F)OC(=O)C(C)(I)C(C)NI
InChIInChI=1S/C11H15F6I2NO3/c1-5(23-7(21)8(3,18)6(2)20-19)4-9(22,10(12,13)14)11(15,16)17/h5-6,20,22H,4H2,1-3H3
InChIKeyFKKNPRUNJNHQLA-UHFFFAOYSA-N
XLogP3.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.04
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodobutanoate
CID 126552258
[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-butan-2-yl-2,4,4-trimethylhexanoate
CID 166810528
2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate
CID 159675018
[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(aziridin-2-yl)propanoate
CID 162555067
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,2-dimethylpropanoate
CID 118517370
[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 3-methyl-2-(3-methyl-2,4-diazabicyclo[1.1.0]butan-1-yl)butanoate
CID 146264774
[6,6,6-trifluoro-5-hydroxy-2-methyl-5-(trifluoromethyl)hexan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 129203649
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 139315383
[1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2,4-trimethylpentanoate
CID 121419618
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-tert-butyl-2,3,3-trimethylpentanoate
CID 134502370
[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,3-diiodo-2-methylpropanoate
CID 154488634
butan-2-yl 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 592907

Frequently Asked Questions

What is the IUPAC name of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodo-3-(iodoamino)-2-methylbutanoate?
The IUPAC name of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodo-3-(iodoamino)-2-methylbutanoate (CID 162555071) is [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodo-3-(iodoamino)-2-methylbutanoate.
What is the SMILES notation for [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodo-3-(iodoamino)-2-methylbutanoate?
The canonical SMILES for [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodo-3-(iodoamino)-2-methylbutanoate is CC(CC(O)(C(F)(F)F)C(F)(F)F)OC(=O)C(C)(I)C(C)NI.
What is the InChIKey of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodo-3-(iodoamino)-2-methylbutanoate?
The InChIKey is FKKNPRUNJNHQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F6I2NO3/c1-5(23-7(21)8(3,18)6(2)20-19)4-9(22,10(12,13)14)11(15,16)17/h5-6,20,22H,4H2,1-3H3.
What are the key properties of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodo-3-(iodoamino)-2-methylbutanoate?
[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodo-3-(iodoamino)-2-methylbutanoate has a molecular weight of 577.04 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodo-3-(iodoamino)-2-methylbutanoate is sourced from PubChem (CID 162555071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).