2-[iodo-[6-(trifluoromethyl)dibenzothiophen-4-yl]amino]benzonitrile

C20H10F3IN2S — CID 137416573

IUPAC2-[iodo-[6-(trifluoromethyl)dibenzothiophen-4-yl]amino]benzonitrile
SMILESN#Cc1ccccc1N(I)c1cccc2c1sc1c(C(F)(F)F)cccc12
InChIInChI=1S/C20H10F3IN2S/c21-20(22,23)15-8-3-6-13-14-7-4-10-17(19(14)27-18(13)15)26(24)16-9-2-1-5-12(16)11-25/h1-10H
InChIKeyCCVGLTANEKJHRV-UHFFFAOYSA-N
MW494.28 g/mol
LogP7.43
Rot. Bonds2

About 2-[iodo-[6-(trifluoromethyl)dibenzothiophen-4-yl]amino]benzonitrile

2-[iodo-[6-(trifluoromethyl)dibenzothiophen-4-yl]amino]benzonitrile (PubChem CID 137416573) has the molecular formula C20H10F3IN2S and a molecular weight of 494.28 g/mol. Its IUPAC name is 2-[iodo-[6-(trifluoromethyl)dibenzothiophen-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[iodo-[6-(trifluoromethyl)dibenzothiophen-4-yl]amino]benzonitrile
PubChem CID137416573
Molecular FormulaC20H10F3IN2S
Molecular Weight494.28 g/mol
Exact Mass493.96
IUPAC Name2-[iodo-[6-(trifluoromethyl)dibenzothiophen-4-yl]amino]benzonitrile
SMILESN#Cc1ccccc1N(I)c1cccc2c1sc1c(C(F)(F)F)cccc12
InChIInChI=1S/C20H10F3IN2S/c21-20(22,23)15-8-3-6-13-14-7-4-10-17(19(14)27-18(13)15)26(24)16-9-2-1-5-12(16)11-25/h1-10H
InChIKeyCCVGLTANEKJHRV-UHFFFAOYSA-N
XLogP7.43
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.28
LogP ≤ 57.43
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 2-[iodo-[6-(trifluoromethyl)dibenzothiophen-4-yl]amino]benzonitrile?
The IUPAC name of 2-[iodo-[6-(trifluoromethyl)dibenzothiophen-4-yl]amino]benzonitrile (CID 137416573) is 2-[iodo-[6-(trifluoromethyl)dibenzothiophen-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[iodo-[6-(trifluoromethyl)dibenzothiophen-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[iodo-[6-(trifluoromethyl)dibenzothiophen-4-yl]amino]benzonitrile is N#Cc1ccccc1N(I)c1cccc2c1sc1c(C(F)(F)F)cccc12.
What is the InChIKey of 2-[iodo-[6-(trifluoromethyl)dibenzothiophen-4-yl]amino]benzonitrile?
The InChIKey is CCVGLTANEKJHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F3IN2S/c21-20(22,23)15-8-3-6-13-14-7-4-10-17(19(14)27-18(13)15)26(24)16-9-2-1-5-12(16)11-25/h1-10H.
What are the key properties of 2-[iodo-[6-(trifluoromethyl)dibenzothiophen-4-yl]amino]benzonitrile?
2-[iodo-[6-(trifluoromethyl)dibenzothiophen-4-yl]amino]benzonitrile has a molecular weight of 494.28 g/mol, XLogP of 7.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[iodo-[6-(trifluoromethyl)dibenzothiophen-4-yl]amino]benzonitrile is sourced from PubChem (CID 137416573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).