2-[(6-fluorodibenzothiophen-4-yl)-methylamino]benzonitrile

C20H13FN2S — CID 134528028

IUPAC2-[(6-fluorodibenzothiophen-4-yl)-methylamino]benzonitrile
SMILESCN(c1ccccc1C#N)c1cccc2c1sc1c(F)cccc12
InChIInChI=1S/C20H13FN2S/c1-23(17-10-3-2-6-13(17)12-22)18-11-5-8-15-14-7-4-9-16(21)19(14)24-20(15)18/h2-11H,1H3
InChIKeyZPTILGHSXFCIFR-UHFFFAOYSA-N
MW332.40 g/mol
LogP5.83
Rot. Bonds2

About 2-[(6-fluorodibenzothiophen-4-yl)-methylamino]benzonitrile

2-[(6-fluorodibenzothiophen-4-yl)-methylamino]benzonitrile (PubChem CID 134528028) has the molecular formula C20H13FN2S and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-[(6-fluorodibenzothiophen-4-yl)-methylamino]benzonitrile.

Molecular Properties

Compound Name2-[(6-fluorodibenzothiophen-4-yl)-methylamino]benzonitrile
PubChem CID134528028
Molecular FormulaC20H13FN2S
Molecular Weight332.40 g/mol
Exact Mass332.08
IUPAC Name2-[(6-fluorodibenzothiophen-4-yl)-methylamino]benzonitrile
SMILESCN(c1ccccc1C#N)c1cccc2c1sc1c(F)cccc12
InChIInChI=1S/C20H13FN2S/c1-23(17-10-3-2-6-13(17)12-22)18-11-5-8-15-14-7-4-9-16(21)19(14)24-20(15)18/h2-11H,1H3
InChIKeyZPTILGHSXFCIFR-UHFFFAOYSA-N
XLogP5.83
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.40
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(6-cyclohexyldibenzothiophen-4-yl)-methylamino]benzonitrile
CID 134528060
6-fluoro-N-methyl-N-[2-(trifluoromethyl)phenyl]dibenzothiophen-4-amine
CID 134528026
N-(2-tert-butylphenyl)-6-fluoro-N-methyldibenzothiophen-4-amine
CID 134528024
6-(2-cyano-N-iodoanilino)dibenzothiophene-4-carbonitrile
CID 137417046
2-[iodo-[6-(trifluoromethyl)dibenzothiophen-4-yl]amino]benzonitrile
CID 137416573
2,5-bis(2-fluoro-N-methylanilino)benzene-1,4-dicarbonitrile
CID 21058556
2-(2-amino-3,5-difluoro-N-methylanilino)benzonitrile
CID 115507173
2-bromo-4-(2-cyano-N-methylanilino)-3-fluorobenzonitrile
CID 107532974
6-(N-iodo-2-trimethylsilylanilino)dibenzothiophene-4-carbonitrile
CID 147944146
2-(2-amino-3-chloro-N-methylanilino)benzonitrile
CID 104834743
N-(2-ethylphenyl)-N-methyl-6-propan-2-yldibenzothiophen-4-amine
CID 138651513
N,6-dimethyl-N-(2-propan-2-ylphenyl)dibenzothiophen-4-amine
CID 134528013

Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluorodibenzothiophen-4-yl)-methylamino]benzonitrile?
The IUPAC name of 2-[(6-fluorodibenzothiophen-4-yl)-methylamino]benzonitrile (CID 134528028) is 2-[(6-fluorodibenzothiophen-4-yl)-methylamino]benzonitrile.
What is the SMILES notation for 2-[(6-fluorodibenzothiophen-4-yl)-methylamino]benzonitrile?
The canonical SMILES for 2-[(6-fluorodibenzothiophen-4-yl)-methylamino]benzonitrile is CN(c1ccccc1C#N)c1cccc2c1sc1c(F)cccc12.
What is the InChIKey of 2-[(6-fluorodibenzothiophen-4-yl)-methylamino]benzonitrile?
The InChIKey is ZPTILGHSXFCIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN2S/c1-23(17-10-3-2-6-13(17)12-22)18-11-5-8-15-14-7-4-9-16(21)19(14)24-20(15)18/h2-11H,1H3.
What are the key properties of 2-[(6-fluorodibenzothiophen-4-yl)-methylamino]benzonitrile?
2-[(6-fluorodibenzothiophen-4-yl)-methylamino]benzonitrile has a molecular weight of 332.40 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluorodibenzothiophen-4-yl)-methylamino]benzonitrile is sourced from PubChem (CID 134528028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).