[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-iodobutanoate

C15H21F6IO3 — CID 129168334

IUPAC[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-iodobutanoate
SMILESCCC(I)C(=O)OC(CC(O)(C(F)(F)F)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C15H21F6IO3/c1-2-10(22)12(23)25-11(9-6-4-3-5-7-9)8-13(24,14(16,17)18)15(19,20)21/h9-11,24H,2-8H2,1H3
InChIKeyLZFVPCDMEJDXST-UHFFFAOYSA-N
MW490.22 g/mol
LogP4.94
Rot. Bonds6

About [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-iodobutanoate

[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-iodobutanoate (PubChem CID 129168334) has the molecular formula C15H21F6IO3 and a molecular weight of 490.22 g/mol. Its IUPAC name is [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-iodobutanoate.

Molecular Properties

Compound Name[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-iodobutanoate
PubChem CID129168334
Molecular FormulaC15H21F6IO3
Molecular Weight490.22 g/mol
Exact Mass490.04
IUPAC Name[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-iodobutanoate
SMILESCCC(I)C(=O)OC(CC(O)(C(F)(F)F)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C15H21F6IO3/c1-2-10(22)12(23)25-11(9-6-4-3-5-7-9)8-13(24,14(16,17)18)15(19,20)21/h9-11,24H,2-8H2,1H3
InChIKeyLZFVPCDMEJDXST-UHFFFAOYSA-N
XLogP4.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.22
LogP ≤ 54.94
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 [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-iodobutanoate?
The IUPAC name of [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-iodobutanoate (CID 129168334) is [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-iodobutanoate.
What is the SMILES notation for [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-iodobutanoate?
The canonical SMILES for [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-iodobutanoate is CCC(I)C(=O)OC(CC(O)(C(F)(F)F)C(F)(F)F)C1CCCCC1.
What is the InChIKey of [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-iodobutanoate?
The InChIKey is LZFVPCDMEJDXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F6IO3/c1-2-10(22)12(23)25-11(9-6-4-3-5-7-9)8-13(24,14(16,17)18)15(19,20)21/h9-11,24H,2-8H2,1H3.
What are the key properties of [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-iodobutanoate?
[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-iodobutanoate has a molecular weight of 490.22 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-iodobutanoate is sourced from PubChem (CID 129168334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).