[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodobutanoate

C10H13F6IO3 — CID 126552258

IUPAC[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodobutanoate
SMILESCCC(I)C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H13F6IO3/c1-3-6(17)7(18)20-5(2)4-8(19,9(11,12)13)10(14,15)16/h5-6,19H,3-4H2,1-2H3
InChIKeyXLKPSGXKGRUPER-UHFFFAOYSA-N
MW422.10 g/mol
LogP3.38
Rot. Bonds5

About [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodobutanoate

[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodobutanoate (PubChem CID 126552258) has the molecular formula C10H13F6IO3 and a molecular weight of 422.10 g/mol. Its IUPAC name is [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodobutanoate.

Molecular Properties

Compound Name[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodobutanoate
PubChem CID126552258
Molecular FormulaC10H13F6IO3
Molecular Weight422.10 g/mol
Exact Mass421.98
IUPAC Name[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodobutanoate
SMILESCCC(I)C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H13F6IO3/c1-3-6(17)7(18)20-5(2)4-8(19,9(11,12)13)10(14,15)16/h5-6,19H,3-4H2,1-2H3
InChIKeyXLKPSGXKGRUPER-UHFFFAOYSA-N
XLogP3.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.10
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodobutanoate?
The IUPAC name of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodobutanoate (CID 126552258) is [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodobutanoate.
What is the SMILES notation for [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodobutanoate?
The canonical SMILES for [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodobutanoate is CCC(I)C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodobutanoate?
The InChIKey is XLKPSGXKGRUPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F6IO3/c1-3-6(17)7(18)20-5(2)4-8(19,9(11,12)13)10(14,15)16/h5-6,19H,3-4H2,1-2H3.
What are the key properties of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodobutanoate?
[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodobutanoate has a molecular weight of 422.10 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodobutanoate is sourced from PubChem (CID 126552258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).