[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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Related Compounds

[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-iodobutanoate
CID 129168334
[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(aziridin-2-yl)propanoate
CID 162555067
[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
[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-butan-2-yl-2,4,4-trimethylhexanoate
CID 166810528
[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodo-3-(iodoamino)-2-methylbutanoate
CID 162555071
2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate
CID 159675018
4-ethyl-1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-ol
CID 89360060
butan-2-yl (2R)-2-aminopropanoate
CID 45086644
[3,3-difluoro-2-hydroxy-2-(trifluoromethyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl] 2-methylbutanoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate
CID 91079597
1,1,1,7,7,7-hexafluoro-4-(2-methylbutoxy)-2,6-bis(trifluoromethyl)heptane-2,6-diol
CID 59752417
butan-2-yl 2-amino-3-sulfanylpropanoate
CID 60904086
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,2-dimethylpropanoate
CID 118517370

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).