[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl 2-(aziridin-2-yl)-2-iodoacetate

C16H20F6INO3 — CID 130335861

IUPAC[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl 2-(aziridin-2-yl)-2-iodoacetate
SMILESO=C(OCC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F)C(I)C1CN1
InChIInChI=1S/C16H20F6INO3/c17-15(18,19)14(26,16(20,21)22)4-9-2-8-1-7(9)3-10(8)6-27-13(25)12(23)11-5-24-11/h7-12,24,26H,1-6H2
InChIKeyWMWLFYLGVSYFMM-UHFFFAOYSA-N
MW515.23 g/mol
LogP3.21
Rot. Bonds6

About [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl 2-(aziridin-2-yl)-2-iodoacetate

[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl 2-(aziridin-2-yl)-2-iodoacetate (PubChem CID 130335861) has the molecular formula C16H20F6INO3 and a molecular weight of 515.23 g/mol. Its IUPAC name is [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl 2-(aziridin-2-yl)-2-iodoacetate.

Molecular Properties

Compound Name[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl 2-(aziridin-2-yl)-2-iodoacetate
PubChem CID130335861
Molecular FormulaC16H20F6INO3
Molecular Weight515.23 g/mol
Exact Mass515.04
IUPAC Name[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl 2-(aziridin-2-yl)-2-iodoacetate
SMILESO=C(OCC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F)C(I)C1CN1
InChIInChI=1S/C16H20F6INO3/c17-15(18,19)14(26,16(20,21)22)4-9-2-8-1-7(9)3-10(8)6-27-13(25)12(23)11-5-24-11/h7-12,24,26H,1-6H2
InChIKeyWMWLFYLGVSYFMM-UHFFFAOYSA-N
XLogP3.21
TPSA68.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.23
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl 2-(aziridin-2-yl)-2-iodoacetate?
The IUPAC name of [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl 2-(aziridin-2-yl)-2-iodoacetate (CID 130335861) is [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl 2-(aziridin-2-yl)-2-iodoacetate.
What is the SMILES notation for [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl 2-(aziridin-2-yl)-2-iodoacetate?
The canonical SMILES for [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl 2-(aziridin-2-yl)-2-iodoacetate is O=C(OCC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F)C(I)C1CN1.
What is the InChIKey of [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl 2-(aziridin-2-yl)-2-iodoacetate?
The InChIKey is WMWLFYLGVSYFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F6INO3/c17-15(18,19)14(26,16(20,21)22)4-9-2-8-1-7(9)3-10(8)6-27-13(25)12(23)11-5-24-11/h7-12,24,26H,1-6H2.
What are the key properties of [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl 2-(aziridin-2-yl)-2-iodoacetate?
[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl 2-(aziridin-2-yl)-2-iodoacetate has a molecular weight of 515.23 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl 2-(aziridin-2-yl)-2-iodoacetate is sourced from PubChem (CID 130335861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).