3-(2,3,5,6-tetrafluoroanilino)benzonitrile

C13H6F4N2 — CID 107644811

IUPAC3-(2,3,5,6-tetrafluoroanilino)benzonitrile
SMILESN#Cc1cccc(Nc2c(F)c(F)cc(F)c2F)c1
InChIInChI=1S/C13H6F4N2/c14-9-5-10(15)12(17)13(11(9)16)19-8-3-1-2-7(4-8)6-18/h1-5,19H
InChIKeyOSHCVXOZYHWSLK-UHFFFAOYSA-N
MW266.20 g/mol
LogP3.86
Rot. Bonds2

About 3-(2,3,5,6-tetrafluoroanilino)benzonitrile

3-(2,3,5,6-tetrafluoroanilino)benzonitrile (PubChem CID 107644811) has the molecular formula C13H6F4N2 and a molecular weight of 266.20 g/mol. Its IUPAC name is 3-(2,3,5,6-tetrafluoroanilino)benzonitrile.

Molecular Properties

Compound Name3-(2,3,5,6-tetrafluoroanilino)benzonitrile
PubChem CID107644811
Molecular FormulaC13H6F4N2
Molecular Weight266.20 g/mol
Exact Mass266.05
IUPAC Name3-(2,3,5,6-tetrafluoroanilino)benzonitrile
SMILESN#Cc1cccc(Nc2c(F)c(F)cc(F)c2F)c1
InChIInChI=1S/C13H6F4N2/c14-9-5-10(15)12(17)13(11(9)16)19-8-3-1-2-7(4-8)6-18/h1-5,19H
InChIKeyOSHCVXOZYHWSLK-UHFFFAOYSA-N
XLogP3.86
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.20
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(5-chloro-2-fluoroanilino)benzonitrile
CID 102815357
2-amino-5-(2,3,5,6-tetrafluoroanilino)benzonitrile
CID 107643342
3-cyano-N-(2,3,5,6-tetrafluorophenyl)benzamide
CID 103600288
3-[4-(aminomethyl)-2-fluoroanilino]benzonitrile
CID 82292940
3-(2-amino-5-fluoroanilino)benzonitrile
CID 55067681
3-(4-fluoro-2-iodoanilino)benzonitrile
CID 102816826
3-(2-amino-4-fluoroanilino)benzonitrile
CID 29067223
3-(sulfanylamino)benzonitrile
CID 142255367
3-[(2-amino-5-fluoropyrimidin-4-yl)amino]benzonitrile
CID 80760407
3-fluoro-4-(3-fluoroanilino)benzonitrile
CID 43657175
3-[[3-(2,6-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112969699
3-hydrazinylbenzonitrile chloride
CID 18677448

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,5,6-tetrafluoroanilino)benzonitrile?
The IUPAC name of 3-(2,3,5,6-tetrafluoroanilino)benzonitrile (CID 107644811) is 3-(2,3,5,6-tetrafluoroanilino)benzonitrile.
What is the SMILES notation for 3-(2,3,5,6-tetrafluoroanilino)benzonitrile?
The canonical SMILES for 3-(2,3,5,6-tetrafluoroanilino)benzonitrile is N#Cc1cccc(Nc2c(F)c(F)cc(F)c2F)c1.
What is the InChIKey of 3-(2,3,5,6-tetrafluoroanilino)benzonitrile?
The InChIKey is OSHCVXOZYHWSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F4N2/c14-9-5-10(15)12(17)13(11(9)16)19-8-3-1-2-7(4-8)6-18/h1-5,19H.
What are the key properties of 3-(2,3,5,6-tetrafluoroanilino)benzonitrile?
3-(2,3,5,6-tetrafluoroanilino)benzonitrile has a molecular weight of 266.20 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,5,6-tetrafluoroanilino)benzonitrile is sourced from PubChem (CID 107644811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).