2,2,2-trifluoro-N-[3-hydroxy-3-(3-iodophenyl)propyl]acetamide;hydroiodide

C11H12F3I2NO2 — CID 87084540

IUPAC2,2,2-trifluoro-N-[3-hydroxy-3-(3-iodophenyl)propyl]acetamide;hydroiodide
SMILESI.O=C(NCCC(O)c1cccc(I)c1)C(F)(F)F
InChIInChI=1S/C11H11F3INO2.HI/c12-11(13,14)10(18)16-5-4-9(17)7-2-1-3-8(15)6-7;/h1-3,6,9,17H,4-5H2,(H,16,18);1H
InChIKeyGBLVIEGCZLKBGJ-UHFFFAOYSA-N
MW501.02 g/mol
LogP3.01
Rot. Bonds4

About 2,2,2-trifluoro-N-[3-hydroxy-3-(3-iodophenyl)propyl]acetamide;hydroiodide

2,2,2-trifluoro-N-[3-hydroxy-3-(3-iodophenyl)propyl]acetamide;hydroiodide (PubChem CID 87084540) has the molecular formula C11H12F3I2NO2 and a molecular weight of 501.02 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-hydroxy-3-(3-iodophenyl)propyl]acetamide;hydroiodide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-hydroxy-3-(3-iodophenyl)propyl]acetamide;hydroiodide
PubChem CID87084540
Molecular FormulaC11H12F3I2NO2
Molecular Weight501.02 g/mol
Exact Mass500.89
IUPAC Name2,2,2-trifluoro-N-[3-hydroxy-3-(3-iodophenyl)propyl]acetamide;hydroiodide
SMILESI.O=C(NCCC(O)c1cccc(I)c1)C(F)(F)F
InChIInChI=1S/C11H11F3INO2.HI/c12-11(13,14)10(18)16-5-4-9(17)7-2-1-3-8(15)6-7;/h1-3,6,9,17H,4-5H2,(H,16,18);1H
InChIKeyGBLVIEGCZLKBGJ-UHFFFAOYSA-N
XLogP3.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.02
LogP ≤ 53.01
H-Bond Donors ≤ 52
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 2,2,2-trifluoro-N-[3-hydroxy-3-(3-iodophenyl)propyl]acetamide;hydroiodide?
The IUPAC name of 2,2,2-trifluoro-N-[3-hydroxy-3-(3-iodophenyl)propyl]acetamide;hydroiodide (CID 87084540) is 2,2,2-trifluoro-N-[3-hydroxy-3-(3-iodophenyl)propyl]acetamide;hydroiodide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-hydroxy-3-(3-iodophenyl)propyl]acetamide;hydroiodide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-hydroxy-3-(3-iodophenyl)propyl]acetamide;hydroiodide is I.O=C(NCCC(O)c1cccc(I)c1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[3-hydroxy-3-(3-iodophenyl)propyl]acetamide;hydroiodide?
The InChIKey is GBLVIEGCZLKBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3INO2.HI/c12-11(13,14)10(18)16-5-4-9(17)7-2-1-3-8(15)6-7;/h1-3,6,9,17H,4-5H2,(H,16,18);1H.
What are the key properties of 2,2,2-trifluoro-N-[3-hydroxy-3-(3-iodophenyl)propyl]acetamide;hydroiodide?
2,2,2-trifluoro-N-[3-hydroxy-3-(3-iodophenyl)propyl]acetamide;hydroiodide has a molecular weight of 501.02 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-hydroxy-3-(3-iodophenyl)propyl]acetamide;hydroiodide is sourced from PubChem (CID 87084540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).