N-iodo-6-propan-2-yl-N-[2-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine

C22H17F3INOS — CID 137416040

IUPACN-iodo-6-propan-2-yl-N-[2-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine
SMILESCC(C)c1cccc2c1sc1c(N(I)c3ccccc3OC(F)(F)F)cccc12
InChIInChI=1S/C22H17F3INOS/c1-13(2)14-7-5-8-15-16-9-6-11-18(21(16)29-20(14)15)27(26)17-10-3-4-12-19(17)28-22(23,24)25/h3-13H,1-2H3
InChIKeyWCDLLRPROFXBSS-UHFFFAOYSA-N
MW527.35 g/mol
LogP8.56
Rot. Bonds4

About N-iodo-6-propan-2-yl-N-[2-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine

N-iodo-6-propan-2-yl-N-[2-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine (PubChem CID 137416040) has the molecular formula C22H17F3INOS and a molecular weight of 527.35 g/mol. Its IUPAC name is N-iodo-6-propan-2-yl-N-[2-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-iodo-6-propan-2-yl-N-[2-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine
PubChem CID137416040
Molecular FormulaC22H17F3INOS
Molecular Weight527.35 g/mol
Exact Mass527.00
IUPAC NameN-iodo-6-propan-2-yl-N-[2-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine
SMILESCC(C)c1cccc2c1sc1c(N(I)c3ccccc3OC(F)(F)F)cccc12
InChIInChI=1S/C22H17F3INOS/c1-13(2)14-7-5-8-15-16-9-6-11-18(21(16)29-20(14)15)27(26)17-10-3-4-12-19(17)28-22(23,24)25/h3-13H,1-2H3
InChIKeyWCDLLRPROFXBSS-UHFFFAOYSA-N
XLogP8.56
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.35
LogP ≤ 58.56
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'}

Analyze N-iodo-6-propan-2-yl-N-[2-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-iodo-6-propan-2-yl-N-[2-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine?
The IUPAC name of N-iodo-6-propan-2-yl-N-[2-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine (CID 137416040) is N-iodo-6-propan-2-yl-N-[2-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine.
What is the SMILES notation for N-iodo-6-propan-2-yl-N-[2-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine?
The canonical SMILES for N-iodo-6-propan-2-yl-N-[2-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine is CC(C)c1cccc2c1sc1c(N(I)c3ccccc3OC(F)(F)F)cccc12.
What is the InChIKey of N-iodo-6-propan-2-yl-N-[2-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine?
The InChIKey is WCDLLRPROFXBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3INOS/c1-13(2)14-7-5-8-15-16-9-6-11-18(21(16)29-20(14)15)27(26)17-10-3-4-12-19(17)28-22(23,24)25/h3-13H,1-2H3.
What are the key properties of N-iodo-6-propan-2-yl-N-[2-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine?
N-iodo-6-propan-2-yl-N-[2-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine has a molecular weight of 527.35 g/mol, XLogP of 8.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-iodo-6-propan-2-yl-N-[2-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine is sourced from PubChem (CID 137416040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).