2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]ethoxy thiohypoiodite

C12H17F3INO2S — CID 143581831

IUPAC2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]ethoxy thiohypoiodite
SMILESO=C(N1CCC(CCOSI)CC1)C1(C(F)(F)F)CC1
InChIInChI=1S/C12H17F3INO2S/c13-12(14,15)11(4-5-11)10(18)17-6-1-9(2-7-17)3-8-19-20-16/h9H,1-8H2
InChIKeyDIZSRVONUOIBPD-UHFFFAOYSA-N
MW423.24 g/mol
LogP3.97
Rot. Bonds5

About 2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]ethoxy thiohypoiodite

2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]ethoxy thiohypoiodite (PubChem CID 143581831) has the molecular formula C12H17F3INO2S and a molecular weight of 423.24 g/mol. Its IUPAC name is 2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]ethoxy thiohypoiodite.

Molecular Properties

Compound Name2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]ethoxy thiohypoiodite
PubChem CID143581831
Molecular FormulaC12H17F3INO2S
Molecular Weight423.24 g/mol
Exact Mass423.00
IUPAC Name2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]ethoxy thiohypoiodite
SMILESO=C(N1CCC(CCOSI)CC1)C1(C(F)(F)F)CC1
InChIInChI=1S/C12H17F3INO2S/c13-12(14,15)11(4-5-11)10(18)17-6-1-9(2-7-17)3-8-19-20-16/h9H,1-8H2
InChIKeyDIZSRVONUOIBPD-UHFFFAOYSA-N
XLogP3.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.24
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]ethoxy thiohypoiodite?
The IUPAC name of 2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]ethoxy thiohypoiodite (CID 143581831) is 2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]ethoxy thiohypoiodite.
What is the SMILES notation for 2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]ethoxy thiohypoiodite?
The canonical SMILES for 2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]ethoxy thiohypoiodite is O=C(N1CCC(CCOSI)CC1)C1(C(F)(F)F)CC1.
What is the InChIKey of 2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]ethoxy thiohypoiodite?
The InChIKey is DIZSRVONUOIBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3INO2S/c13-12(14,15)11(4-5-11)10(18)17-6-1-9(2-7-17)3-8-19-20-16/h9H,1-8H2.
What are the key properties of 2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]ethoxy thiohypoiodite?
2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]ethoxy thiohypoiodite has a molecular weight of 423.24 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]ethoxy thiohypoiodite is sourced from PubChem (CID 143581831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).