3-[3-(2-fluoroanilino)phenyl]-2-methylsulfanylbenzonitrile

C20H15FN2S — CID 145276682

IUPAC3-[3-(2-fluoroanilino)phenyl]-2-methylsulfanylbenzonitrile
SMILESCSc1c(C#N)cccc1-c1cccc(Nc2ccccc2F)c1
InChIInChI=1S/C20H15FN2S/c1-24-20-15(13-22)7-5-9-17(20)14-6-4-8-16(12-14)23-19-11-3-2-10-18(19)21/h2-12,23H,1H3
InChIKeyMHRZNGGLFPVRGK-UHFFFAOYSA-N
MW334.42 g/mol
LogP5.83
Rot. Bonds4

About 3-[3-(2-fluoroanilino)phenyl]-2-methylsulfanylbenzonitrile

3-[3-(2-fluoroanilino)phenyl]-2-methylsulfanylbenzonitrile (PubChem CID 145276682) has the molecular formula C20H15FN2S and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-[3-(2-fluoroanilino)phenyl]-2-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name3-[3-(2-fluoroanilino)phenyl]-2-methylsulfanylbenzonitrile
PubChem CID145276682
Molecular FormulaC20H15FN2S
Molecular Weight334.42 g/mol
Exact Mass334.09
IUPAC Name3-[3-(2-fluoroanilino)phenyl]-2-methylsulfanylbenzonitrile
SMILESCSc1c(C#N)cccc1-c1cccc(Nc2ccccc2F)c1
InChIInChI=1S/C20H15FN2S/c1-24-20-15(13-22)7-5-9-17(20)14-6-4-8-16(12-14)23-19-11-3-2-10-18(19)21/h2-12,23H,1H3
InChIKeyMHRZNGGLFPVRGK-UHFFFAOYSA-N
XLogP5.83
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-fluoroanilino)phenyl]-2-methylsulfanylbenzonitrile?
The IUPAC name of 3-[3-(2-fluoroanilino)phenyl]-2-methylsulfanylbenzonitrile (CID 145276682) is 3-[3-(2-fluoroanilino)phenyl]-2-methylsulfanylbenzonitrile.
What is the SMILES notation for 3-[3-(2-fluoroanilino)phenyl]-2-methylsulfanylbenzonitrile?
The canonical SMILES for 3-[3-(2-fluoroanilino)phenyl]-2-methylsulfanylbenzonitrile is CSc1c(C#N)cccc1-c1cccc(Nc2ccccc2F)c1.
What is the InChIKey of 3-[3-(2-fluoroanilino)phenyl]-2-methylsulfanylbenzonitrile?
The InChIKey is MHRZNGGLFPVRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2S/c1-24-20-15(13-22)7-5-9-17(20)14-6-4-8-16(12-14)23-19-11-3-2-10-18(19)21/h2-12,23H,1H3.
What are the key properties of 3-[3-(2-fluoroanilino)phenyl]-2-methylsulfanylbenzonitrile?
3-[3-(2-fluoroanilino)phenyl]-2-methylsulfanylbenzonitrile has a molecular weight of 334.42 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-fluoroanilino)phenyl]-2-methylsulfanylbenzonitrile is sourced from PubChem (CID 145276682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).