(1,1,1-trifluoro-3,3-dimethylbutan-2-yl) 3,5-diiodobenzoate

C13H13F3I2O2 — CID 174246402

IUPAC(1,1,1-trifluoro-3,3-dimethylbutan-2-yl) 3,5-diiodobenzoate
SMILESCC(C)(C)C(OC(=O)c1cc(I)cc(I)c1)C(F)(F)F
InChIInChI=1S/C13H13F3I2O2/c1-12(2,3)11(13(14,15)16)20-10(19)7-4-8(17)6-9(18)5-7/h4-6,11H,1-3H3
InChIKeyYRHFSSIUGUHKRB-UHFFFAOYSA-N
MW512.05 g/mol
LogP5.03
Rot. Bonds2

About (1,1,1-trifluoro-3,3-dimethylbutan-2-yl) 3,5-diiodobenzoate

(1,1,1-trifluoro-3,3-dimethylbutan-2-yl) 3,5-diiodobenzoate (PubChem CID 174246402) has the molecular formula C13H13F3I2O2 and a molecular weight of 512.05 g/mol. Its IUPAC name is (1,1,1-trifluoro-3,3-dimethylbutan-2-yl) 3,5-diiodobenzoate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3,3-dimethylbutan-2-yl) 3,5-diiodobenzoate
PubChem CID174246402
Molecular FormulaC13H13F3I2O2
Molecular Weight512.05 g/mol
Exact Mass511.90
IUPAC Name(1,1,1-trifluoro-3,3-dimethylbutan-2-yl) 3,5-diiodobenzoate
SMILESCC(C)(C)C(OC(=O)c1cc(I)cc(I)c1)C(F)(F)F
InChIInChI=1S/C13H13F3I2O2/c1-12(2,3)11(13(14,15)16)20-10(19)7-4-8(17)6-9(18)5-7/h4-6,11H,1-3H3
InChIKeyYRHFSSIUGUHKRB-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.05
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-3,3-dimethylbutan-2-yl) 3,5-diiodobenzoate?
The IUPAC name of (1,1,1-trifluoro-3,3-dimethylbutan-2-yl) 3,5-diiodobenzoate (CID 174246402) is (1,1,1-trifluoro-3,3-dimethylbutan-2-yl) 3,5-diiodobenzoate.
What is the SMILES notation for (1,1,1-trifluoro-3,3-dimethylbutan-2-yl) 3,5-diiodobenzoate?
The canonical SMILES for (1,1,1-trifluoro-3,3-dimethylbutan-2-yl) 3,5-diiodobenzoate is CC(C)(C)C(OC(=O)c1cc(I)cc(I)c1)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-3,3-dimethylbutan-2-yl) 3,5-diiodobenzoate?
The InChIKey is YRHFSSIUGUHKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3I2O2/c1-12(2,3)11(13(14,15)16)20-10(19)7-4-8(17)6-9(18)5-7/h4-6,11H,1-3H3.
What are the key properties of (1,1,1-trifluoro-3,3-dimethylbutan-2-yl) 3,5-diiodobenzoate?
(1,1,1-trifluoro-3,3-dimethylbutan-2-yl) 3,5-diiodobenzoate has a molecular weight of 512.05 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3,3-dimethylbutan-2-yl) 3,5-diiodobenzoate is sourced from PubChem (CID 174246402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).