[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] (2S)-2-iodo-2-(2-methyl-1,3-diazetidin-2-yl)propanoate

C12H17F6IN2O3 — CID 162612840

IUPAC[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] (2S)-2-iodo-2-(2-methyl-1,3-diazetidin-2-yl)propanoate
SMILESCC(C)(OC(=O)[C@@](C)(I)C1(C)NCN1)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F6IN2O3/c1-7(2,10(23,11(13,14)15)12(16,17)18)24-6(22)8(3,19)9(4)20-5-21-9/h20-21,23H,5H2,1-4H3/t8-/m1/s1
InChIKeyXESMUNAERWEAPS-MRVPVSSYSA-N
MW478.17 g/mol
LogP2.22
Rot. Bonds4

About [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] (2S)-2-iodo-2-(2-methyl-1,3-diazetidin-2-yl)propanoate

[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] (2S)-2-iodo-2-(2-methyl-1,3-diazetidin-2-yl)propanoate (PubChem CID 162612840) has the molecular formula C12H17F6IN2O3 and a molecular weight of 478.17 g/mol. Its IUPAC name is [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] (2S)-2-iodo-2-(2-methyl-1,3-diazetidin-2-yl)propanoate.

Molecular Properties

Compound Name[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] (2S)-2-iodo-2-(2-methyl-1,3-diazetidin-2-yl)propanoate
PubChem CID162612840
Molecular FormulaC12H17F6IN2O3
Molecular Weight478.17 g/mol
Exact Mass478.02
IUPAC Name[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] (2S)-2-iodo-2-(2-methyl-1,3-diazetidin-2-yl)propanoate
SMILESCC(C)(OC(=O)[C@@](C)(I)C1(C)NCN1)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F6IN2O3/c1-7(2,10(23,11(13,14)15)12(16,17)18)24-6(22)8(3,19)9(4)20-5-21-9/h20-21,23H,5H2,1-4H3/t8-/m1/s1
InChIKeyXESMUNAERWEAPS-MRVPVSSYSA-N
XLogP2.22
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.17
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] (2S)-2-iodo-2-(2-methyl-1,3-diazetidin-2-yl)propanoate?
The IUPAC name of [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] (2S)-2-iodo-2-(2-methyl-1,3-diazetidin-2-yl)propanoate (CID 162612840) is [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] (2S)-2-iodo-2-(2-methyl-1,3-diazetidin-2-yl)propanoate.
What is the SMILES notation for [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] (2S)-2-iodo-2-(2-methyl-1,3-diazetidin-2-yl)propanoate?
The canonical SMILES for [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] (2S)-2-iodo-2-(2-methyl-1,3-diazetidin-2-yl)propanoate is CC(C)(OC(=O)[C@@](C)(I)C1(C)NCN1)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] (2S)-2-iodo-2-(2-methyl-1,3-diazetidin-2-yl)propanoate?
The InChIKey is XESMUNAERWEAPS-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H17F6IN2O3/c1-7(2,10(23,11(13,14)15)12(16,17)18)24-6(22)8(3,19)9(4)20-5-21-9/h20-21,23H,5H2,1-4H3/t8-/m1/s1.
What are the key properties of [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] (2S)-2-iodo-2-(2-methyl-1,3-diazetidin-2-yl)propanoate?
[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] (2S)-2-iodo-2-(2-methyl-1,3-diazetidin-2-yl)propanoate has a molecular weight of 478.17 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] (2S)-2-iodo-2-(2-methyl-1,3-diazetidin-2-yl)propanoate is sourced from PubChem (CID 162612840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).