N-(2-ethylphenyl)-N-iodo-6-(trifluoromethyl)dibenzothiophen-4-amine

C21H15F3INS — CID 137416442

IUPACN-(2-ethylphenyl)-N-iodo-6-(trifluoromethyl)dibenzothiophen-4-amine
SMILESCCc1ccccc1N(I)c1cccc2c1sc1c(C(F)(F)F)cccc12
InChIInChI=1S/C21H15F3INS/c1-2-13-7-3-4-11-17(13)26(25)18-12-6-9-15-14-8-5-10-16(21(22,23)24)19(14)27-20(15)18/h3-12H,2H2,1H3
InChIKeyJEJYDZCDDGVSHZ-UHFFFAOYSA-N
MW497.32 g/mol
LogP8.12
Rot. Bonds3

About N-(2-ethylphenyl)-N-iodo-6-(trifluoromethyl)dibenzothiophen-4-amine

N-(2-ethylphenyl)-N-iodo-6-(trifluoromethyl)dibenzothiophen-4-amine (PubChem CID 137416442) has the molecular formula C21H15F3INS and a molecular weight of 497.32 g/mol. Its IUPAC name is N-(2-ethylphenyl)-N-iodo-6-(trifluoromethyl)dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-(2-ethylphenyl)-N-iodo-6-(trifluoromethyl)dibenzothiophen-4-amine
PubChem CID137416442
Molecular FormulaC21H15F3INS
Molecular Weight497.32 g/mol
Exact Mass496.99
IUPAC NameN-(2-ethylphenyl)-N-iodo-6-(trifluoromethyl)dibenzothiophen-4-amine
SMILESCCc1ccccc1N(I)c1cccc2c1sc1c(C(F)(F)F)cccc12
InChIInChI=1S/C21H15F3INS/c1-2-13-7-3-4-11-17(13)26(25)18-12-6-9-15-14-8-5-10-16(21(22,23)24)19(14)27-20(15)18/h3-12H,2H2,1H3
InChIKeyJEJYDZCDDGVSHZ-UHFFFAOYSA-N
XLogP8.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.32
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[iodo-[6-(trifluoromethyl)dibenzothiophen-4-yl]amino]benzonitrile
CID 137416573
N-iodo-N-[2-(trifluoromethyl)phenyl]dibenzothiophen-4-amine
CID 146857713
6-fluoro-N-methyl-N-[2-(trifluoromethyl)phenyl]dibenzothiophen-4-amine
CID 134528026
N-methyl-N-(2-propan-2-ylphenyl)-6-(trifluoromethyl)dibenzothiophen-4-amine
CID 134528053
4-[(6-ethyldibenzothiophen-4-yl)-iodoamino]benzonitrile
CID 137417037
N-(2-ethylphenyl)-N-methyl-6-(trifluoromethyl)dibenzofuran-4-amine
CID 134527991
N-(2-ethylphenyl)-N-methyl-6-propan-2-yldibenzothiophen-4-amine
CID 138651513
N-(2-tert-butylphenyl)-6-ethyl-N-iododibenzofuran-4-amine
CID 137416089
N-(2-tert-butylphenyl)-6-fluoro-N-methyldibenzothiophen-4-amine
CID 134528024
6-cyclohexyl-N-(2-ethylphenyl)-N-methyldibenzothiophen-4-amine
CID 134528063
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
2-[dibenzothiophen-4-yl(iodo)amino]-6-[6-[N-iodo-2-(trifluoromethyl)anilino]dibenzothiophen-2-yl]benzonitrile
CID 137417004

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-N-iodo-6-(trifluoromethyl)dibenzothiophen-4-amine?
The IUPAC name of N-(2-ethylphenyl)-N-iodo-6-(trifluoromethyl)dibenzothiophen-4-amine (CID 137416442) is N-(2-ethylphenyl)-N-iodo-6-(trifluoromethyl)dibenzothiophen-4-amine.
What is the SMILES notation for N-(2-ethylphenyl)-N-iodo-6-(trifluoromethyl)dibenzothiophen-4-amine?
The canonical SMILES for N-(2-ethylphenyl)-N-iodo-6-(trifluoromethyl)dibenzothiophen-4-amine is CCc1ccccc1N(I)c1cccc2c1sc1c(C(F)(F)F)cccc12.
What is the InChIKey of N-(2-ethylphenyl)-N-iodo-6-(trifluoromethyl)dibenzothiophen-4-amine?
The InChIKey is JEJYDZCDDGVSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3INS/c1-2-13-7-3-4-11-17(13)26(25)18-12-6-9-15-14-8-5-10-16(21(22,23)24)19(14)27-20(15)18/h3-12H,2H2,1H3.
What are the key properties of N-(2-ethylphenyl)-N-iodo-6-(trifluoromethyl)dibenzothiophen-4-amine?
N-(2-ethylphenyl)-N-iodo-6-(trifluoromethyl)dibenzothiophen-4-amine has a molecular weight of 497.32 g/mol, XLogP of 8.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-N-iodo-6-(trifluoromethyl)dibenzothiophen-4-amine is sourced from PubChem (CID 137416442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).