6-tert-butyl-N-iodo-N-[2-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine

C23H19F3INOS — CID 137416018

IUPAC6-tert-butyl-N-iodo-N-[2-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine
SMILESCC(C)(C)c1cccc2c1sc1c(N(I)c3ccccc3OC(F)(F)F)cccc12
InChIInChI=1S/C23H19F3INOS/c1-22(2,3)16-10-6-8-14-15-9-7-12-18(21(15)30-20(14)16)28(27)17-11-4-5-13-19(17)29-23(24,25)26/h4-13H,1-3H3
InChIKeyFLNKTCXMYFKBOZ-UHFFFAOYSA-N
MW541.38 g/mol
LogP8.74
Rot. Bonds3

About 6-tert-butyl-N-iodo-N-[2-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine

6-tert-butyl-N-iodo-N-[2-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine (PubChem CID 137416018) has the molecular formula C23H19F3INOS and a molecular weight of 541.38 g/mol. Its IUPAC name is 6-tert-butyl-N-iodo-N-[2-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine.

Molecular Properties

Compound Name6-tert-butyl-N-iodo-N-[2-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine
PubChem CID137416018
Molecular FormulaC23H19F3INOS
Molecular Weight541.38 g/mol
Exact Mass541.02
IUPAC Name6-tert-butyl-N-iodo-N-[2-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine
SMILESCC(C)(C)c1cccc2c1sc1c(N(I)c3ccccc3OC(F)(F)F)cccc12
InChIInChI=1S/C23H19F3INOS/c1-22(2,3)16-10-6-8-14-15-9-7-12-18(21(15)30-20(14)16)28(27)17-11-4-5-13-19(17)29-23(24,25)26/h4-13H,1-3H3
InChIKeyFLNKTCXMYFKBOZ-UHFFFAOYSA-N
XLogP8.74
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.38
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-iodo-N-[2-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine?
The IUPAC name of 6-tert-butyl-N-iodo-N-[2-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine (CID 137416018) is 6-tert-butyl-N-iodo-N-[2-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine.
What is the SMILES notation for 6-tert-butyl-N-iodo-N-[2-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine?
The canonical SMILES for 6-tert-butyl-N-iodo-N-[2-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine is CC(C)(C)c1cccc2c1sc1c(N(I)c3ccccc3OC(F)(F)F)cccc12.
What is the InChIKey of 6-tert-butyl-N-iodo-N-[2-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine?
The InChIKey is FLNKTCXMYFKBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3INOS/c1-22(2,3)16-10-6-8-14-15-9-7-12-18(21(15)30-20(14)16)28(27)17-11-4-5-13-19(17)29-23(24,25)26/h4-13H,1-3H3.
What are the key properties of 6-tert-butyl-N-iodo-N-[2-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine?
6-tert-butyl-N-iodo-N-[2-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine has a molecular weight of 541.38 g/mol, XLogP of 8.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-iodo-N-[2-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine is sourced from PubChem (CID 137416018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).