N-iodo-6-methyl-N-[4-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine

C20H13F3INOS — CID 137416086

IUPACN-iodo-6-methyl-N-[4-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine
SMILESCc1cccc2c1sc1c(N(I)c3ccc(OC(F)(F)F)cc3)cccc12
InChIInChI=1S/C20H13F3INOS/c1-12-4-2-5-15-16-6-3-7-17(19(16)27-18(12)15)25(24)13-8-10-14(11-9-13)26-20(21,22)23/h2-11H,1H3
InChIKeyABAGZDWLARFCNZ-UHFFFAOYSA-N
MW499.30 g/mol
LogP7.75
Rot. Bonds3

About N-iodo-6-methyl-N-[4-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine

N-iodo-6-methyl-N-[4-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine (PubChem CID 137416086) has the molecular formula C20H13F3INOS and a molecular weight of 499.30 g/mol. Its IUPAC name is N-iodo-6-methyl-N-[4-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-iodo-6-methyl-N-[4-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine
PubChem CID137416086
Molecular FormulaC20H13F3INOS
Molecular Weight499.30 g/mol
Exact Mass498.97
IUPAC NameN-iodo-6-methyl-N-[4-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine
SMILESCc1cccc2c1sc1c(N(I)c3ccc(OC(F)(F)F)cc3)cccc12
InChIInChI=1S/C20H13F3INOS/c1-12-4-2-5-15-16-6-3-7-17(19(16)27-18(12)15)25(24)13-8-10-14(11-9-13)26-20(21,22)23/h2-11H,1H3
InChIKeyABAGZDWLARFCNZ-UHFFFAOYSA-N
XLogP7.75
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.30
LogP ≤ 57.75
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 N-iodo-6-methyl-N-[4-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine?
The IUPAC name of N-iodo-6-methyl-N-[4-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine (CID 137416086) is N-iodo-6-methyl-N-[4-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine.
What is the SMILES notation for N-iodo-6-methyl-N-[4-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine?
The canonical SMILES for N-iodo-6-methyl-N-[4-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine is Cc1cccc2c1sc1c(N(I)c3ccc(OC(F)(F)F)cc3)cccc12.
What is the InChIKey of N-iodo-6-methyl-N-[4-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine?
The InChIKey is ABAGZDWLARFCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3INOS/c1-12-4-2-5-15-16-6-3-7-17(19(16)27-18(12)15)25(24)13-8-10-14(11-9-13)26-20(21,22)23/h2-11H,1H3.
What are the key properties of N-iodo-6-methyl-N-[4-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine?
N-iodo-6-methyl-N-[4-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine has a molecular weight of 499.30 g/mol, XLogP of 7.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-iodo-6-methyl-N-[4-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine is sourced from PubChem (CID 137416086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).