[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxy thiohypoiodite

C21H23F3INOS — CID 167064550

IUPAC[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxy thiohypoiodite
SMILESFC(F)(F)C1(OSI)CCC(N(Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C21H23F3INOS/c22-21(23,24)20(27-28-25)13-11-19(12-14-20)26(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-10,19H,11-16H2
InChIKeyCDNFQWAZXKTWPF-UHFFFAOYSA-N
MW521.39 g/mol
LogP6.95
Rot. Bonds7

About [4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxy thiohypoiodite

[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxy thiohypoiodite (PubChem CID 167064550) has the molecular formula C21H23F3INOS and a molecular weight of 521.39 g/mol. Its IUPAC name is [4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxy thiohypoiodite.

Molecular Properties

Compound Name[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxy thiohypoiodite
PubChem CID167064550
Molecular FormulaC21H23F3INOS
Molecular Weight521.39 g/mol
Exact Mass521.05
IUPAC Name[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxy thiohypoiodite
SMILESFC(F)(F)C1(OSI)CCC(N(Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C21H23F3INOS/c22-21(23,24)20(27-28-25)13-11-19(12-14-20)26(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-10,19H,11-16H2
InChIKeyCDNFQWAZXKTWPF-UHFFFAOYSA-N
XLogP6.95
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.39
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 [4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxy thiohypoiodite?
The IUPAC name of [4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxy thiohypoiodite (CID 167064550) is [4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxy thiohypoiodite.
What is the SMILES notation for [4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxy thiohypoiodite?
The canonical SMILES for [4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxy thiohypoiodite is FC(F)(F)C1(OSI)CCC(N(Cc2ccccc2)Cc2ccccc2)CC1.
What is the InChIKey of [4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxy thiohypoiodite?
The InChIKey is CDNFQWAZXKTWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3INOS/c22-21(23,24)20(27-28-25)13-11-19(12-14-20)26(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-10,19H,11-16H2.
What are the key properties of [4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxy thiohypoiodite?
[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxy thiohypoiodite has a molecular weight of 521.39 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxy thiohypoiodite is sourced from PubChem (CID 167064550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).