6-[N-methyl-2-(trifluoromethoxy)anilino]dibenzothiophene-4-carbonitrile

C21H13F3N2OS — CID 134528036

IUPAC6-[N-methyl-2-(trifluoromethoxy)anilino]dibenzothiophene-4-carbonitrile
SMILESCN(c1ccccc1OC(F)(F)F)c1cccc2c1sc1c(C#N)cccc12
InChIInChI=1S/C21H13F3N2OS/c1-26(16-9-2-3-11-18(16)27-21(22,23)24)17-10-5-8-15-14-7-4-6-13(12-25)19(14)28-20(15)17/h2-11H,1H3
InChIKeyLPHYPQQGQUBTSQ-UHFFFAOYSA-N
MW398.41 g/mol
LogP6.59
Rot. Bonds3

About 6-[N-methyl-2-(trifluoromethoxy)anilino]dibenzothiophene-4-carbonitrile

6-[N-methyl-2-(trifluoromethoxy)anilino]dibenzothiophene-4-carbonitrile (PubChem CID 134528036) has the molecular formula C21H13F3N2OS and a molecular weight of 398.41 g/mol. Its IUPAC name is 6-[N-methyl-2-(trifluoromethoxy)anilino]dibenzothiophene-4-carbonitrile.

Molecular Properties

Compound Name6-[N-methyl-2-(trifluoromethoxy)anilino]dibenzothiophene-4-carbonitrile
PubChem CID134528036
Molecular FormulaC21H13F3N2OS
Molecular Weight398.41 g/mol
Exact Mass398.07
IUPAC Name6-[N-methyl-2-(trifluoromethoxy)anilino]dibenzothiophene-4-carbonitrile
SMILESCN(c1ccccc1OC(F)(F)F)c1cccc2c1sc1c(C#N)cccc12
InChIInChI=1S/C21H13F3N2OS/c1-26(16-9-2-3-11-18(16)27-21(22,23)24)17-10-5-8-15-14-7-4-6-13(12-25)19(14)28-20(15)17/h2-11H,1H3
InChIKeyLPHYPQQGQUBTSQ-UHFFFAOYSA-N
XLogP6.59
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.41
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[N-methyl-2-(trifluoromethoxy)anilino]dibenzothiophene-4-carbonitrile?
The IUPAC name of 6-[N-methyl-2-(trifluoromethoxy)anilino]dibenzothiophene-4-carbonitrile (CID 134528036) is 6-[N-methyl-2-(trifluoromethoxy)anilino]dibenzothiophene-4-carbonitrile.
What is the SMILES notation for 6-[N-methyl-2-(trifluoromethoxy)anilino]dibenzothiophene-4-carbonitrile?
The canonical SMILES for 6-[N-methyl-2-(trifluoromethoxy)anilino]dibenzothiophene-4-carbonitrile is CN(c1ccccc1OC(F)(F)F)c1cccc2c1sc1c(C#N)cccc12.
What is the InChIKey of 6-[N-methyl-2-(trifluoromethoxy)anilino]dibenzothiophene-4-carbonitrile?
The InChIKey is LPHYPQQGQUBTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2OS/c1-26(16-9-2-3-11-18(16)27-21(22,23)24)17-10-5-8-15-14-7-4-6-13(12-25)19(14)28-20(15)17/h2-11H,1H3.
What are the key properties of 6-[N-methyl-2-(trifluoromethoxy)anilino]dibenzothiophene-4-carbonitrile?
6-[N-methyl-2-(trifluoromethoxy)anilino]dibenzothiophene-4-carbonitrile has a molecular weight of 398.41 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[N-methyl-2-(trifluoromethoxy)anilino]dibenzothiophene-4-carbonitrile is sourced from PubChem (CID 134528036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).