N-iodo-N-[2-(trifluoromethyl)phenyl]dibenzothiophen-4-amine

C19H11F3INS — CID 146857713

IUPACN-iodo-N-[2-(trifluoromethyl)phenyl]dibenzothiophen-4-amine
SMILESFC(F)(F)c1ccccc1N(I)c1cccc2c1sc1ccccc12
InChIInChI=1S/C19H11F3INS/c20-19(21,22)14-8-2-3-9-15(14)24(23)16-10-5-7-13-12-6-1-4-11-17(12)25-18(13)16/h1-11H
InChIKeySJXXERLVAAODKG-UHFFFAOYSA-N
MW469.27 g/mol
LogP7.56
Rot. Bonds2

About N-iodo-N-[2-(trifluoromethyl)phenyl]dibenzothiophen-4-amine

N-iodo-N-[2-(trifluoromethyl)phenyl]dibenzothiophen-4-amine (PubChem CID 146857713) has the molecular formula C19H11F3INS and a molecular weight of 469.27 g/mol. Its IUPAC name is N-iodo-N-[2-(trifluoromethyl)phenyl]dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-iodo-N-[2-(trifluoromethyl)phenyl]dibenzothiophen-4-amine
PubChem CID146857713
Molecular FormulaC19H11F3INS
Molecular Weight469.27 g/mol
Exact Mass468.96
IUPAC NameN-iodo-N-[2-(trifluoromethyl)phenyl]dibenzothiophen-4-amine
SMILESFC(F)(F)c1ccccc1N(I)c1cccc2c1sc1ccccc12
InChIInChI=1S/C19H11F3INS/c20-19(21,22)14-8-2-3-9-15(14)24(23)16-10-5-7-13-12-6-1-4-11-17(12)25-18(13)16/h1-11H
InChIKeySJXXERLVAAODKG-UHFFFAOYSA-N
XLogP7.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.27
LogP ≤ 57.56
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-[dibenzothiophen-4-yl(iodo)amino]-6-[6-[N-iodo-2-(trifluoromethyl)anilino]dibenzothiophen-2-yl]benzonitrile
CID 137417004
2-[iodo-[6-(trifluoromethyl)dibenzothiophen-4-yl]amino]benzonitrile
CID 137416573
N-(2-ethylphenyl)-N-iodo-6-(trifluoromethyl)dibenzothiophen-4-amine
CID 137416442
6-fluoro-N-methyl-N-[2-(trifluoromethyl)phenyl]dibenzothiophen-4-amine
CID 134528026
CID 163661867
CID 163661867
N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 90350977
N-methyl-N-(2-propan-2-ylphenyl)-6-(trifluoromethyl)dibenzothiophen-4-amine
CID 134528053
6-(2-cyano-N-iodoanilino)dibenzothiophene-4-carbonitrile
CID 137417046
N-methyl-N-(4-methylphenyl)dibenzothiophen-4-amine
CID 138652425
N-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine
CID 147452405
N-[2-[1-[3-[dibenzothiophen-4-yl(methyl)amino]-4-fluorophenyl]-2-methylpropan-2-yl]phenyl]-N-methyldibenzothiophen-4-amine
CID 134528558
3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene
CID 149009096

Frequently Asked Questions

What is the IUPAC name of N-iodo-N-[2-(trifluoromethyl)phenyl]dibenzothiophen-4-amine?
The IUPAC name of N-iodo-N-[2-(trifluoromethyl)phenyl]dibenzothiophen-4-amine (CID 146857713) is N-iodo-N-[2-(trifluoromethyl)phenyl]dibenzothiophen-4-amine.
What is the SMILES notation for N-iodo-N-[2-(trifluoromethyl)phenyl]dibenzothiophen-4-amine?
The canonical SMILES for N-iodo-N-[2-(trifluoromethyl)phenyl]dibenzothiophen-4-amine is FC(F)(F)c1ccccc1N(I)c1cccc2c1sc1ccccc12.
What is the InChIKey of N-iodo-N-[2-(trifluoromethyl)phenyl]dibenzothiophen-4-amine?
The InChIKey is SJXXERLVAAODKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3INS/c20-19(21,22)14-8-2-3-9-15(14)24(23)16-10-5-7-13-12-6-1-4-11-17(12)25-18(13)16/h1-11H.
What are the key properties of N-iodo-N-[2-(trifluoromethyl)phenyl]dibenzothiophen-4-amine?
N-iodo-N-[2-(trifluoromethyl)phenyl]dibenzothiophen-4-amine has a molecular weight of 469.27 g/mol, XLogP of 7.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-iodo-N-[2-(trifluoromethyl)phenyl]dibenzothiophen-4-amine is sourced from PubChem (CID 146857713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).