[2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-iodo-2-methylbutanoate

C11H12F7IO4 — CID 134565476

IUPAC[2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OC1(C)C(F)(F)OC(O)(C(F)(F)F)C1(F)F
InChIInChI=1S/C11H12F7IO4/c1-4-6(2,19)5(20)22-7(3)8(12,13)9(21,10(14,15)16)23-11(7,17)18/h21H,4H2,1-3H3
InChIKeyVYLYDXCNHCVSIQ-UHFFFAOYSA-N
MW468.10 g/mol
LogP3.40
Rot. Bonds3

About [2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-iodo-2-methylbutanoate

[2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-iodo-2-methylbutanoate (PubChem CID 134565476) has the molecular formula C11H12F7IO4 and a molecular weight of 468.10 g/mol. Its IUPAC name is [2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-iodo-2-methylbutanoate.

Molecular Properties

Compound Name[2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-iodo-2-methylbutanoate
PubChem CID134565476
Molecular FormulaC11H12F7IO4
Molecular Weight468.10 g/mol
Exact Mass467.97
IUPAC Name[2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OC1(C)C(F)(F)OC(O)(C(F)(F)F)C1(F)F
InChIInChI=1S/C11H12F7IO4/c1-4-6(2,19)5(20)22-7(3)8(12,13)9(21,10(14,15)16)23-11(7,17)18/h21H,4H2,1-3H3
InChIKeyVYLYDXCNHCVSIQ-UHFFFAOYSA-N
XLogP3.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.10
LogP ≤ 53.40
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-iodo-2-methylbutanoate?
The IUPAC name of [2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-iodo-2-methylbutanoate (CID 134565476) is [2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-iodo-2-methylbutanoate.
What is the SMILES notation for [2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-iodo-2-methylbutanoate?
The canonical SMILES for [2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-iodo-2-methylbutanoate is CCC(C)(I)C(=O)OC1(C)C(F)(F)OC(O)(C(F)(F)F)C1(F)F.
What is the InChIKey of [2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-iodo-2-methylbutanoate?
The InChIKey is VYLYDXCNHCVSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F7IO4/c1-4-6(2,19)5(20)22-7(3)8(12,13)9(21,10(14,15)16)23-11(7,17)18/h21H,4H2,1-3H3.
What are the key properties of [2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-iodo-2-methylbutanoate?
[2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-iodo-2-methylbutanoate has a molecular weight of 468.10 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-iodo-2-methylbutanoate is sourced from PubChem (CID 134565476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).