2-amino-5-(furan-3-yl)benzonitrile;2-amino-5-naphthalen-1-ylbenzonitrile;2-amino-5-pyridin-3-ylbenzonitrile;2-amino-5-thiophen-3-ylbenzonitrile;2-amino-5-[4-(trifluoromethyl)phenyl]benzonitrile

C65H46F3N11OS — CID 158228785

About 2-amino-5-(furan-3-yl)benzonitrile;2-amino-5-naphthalen-1-ylbenzonitrile;2-amino-5-pyridin-3-ylbenzonitrile;2-amino-5-thiophen-3-ylbenzonitrile;2-amino-5-[4-(trifluoromethyl)phenyl]benzonitrile

2-amino-5-(furan-3-yl)benzonitrile;2-amino-5-naphthalen-1-ylbenzonitrile;2-amino-5-pyridin-3-ylbenzonitrile;2-amino-5-thiophen-3-ylbenzonitrile;2-amino-5-[4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 158228785) has the molecular formula C65H46F3N11OS and a molecular weight of 1086.22 g/mol. Its IUPAC name is 2-amino-5-(furan-3-yl)benzonitrile;2-amino-5-naphthalen-1-ylbenzonitrile;2-amino-5-pyridin-3-ylbenzonitrile;2-amino-5-thiophen-3-ylbenzonitrile;2-amino-5-[4-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-amino-5-(furan-3-yl)benzonitrile;2-amino-5-naphthalen-1-ylbenzonitrile;2-amino-5-pyridin-3-ylbenzonitrile;2-amino-5-thiophen-3-ylbenzonitrile;2-amino-5-[4-(trifluoromethyl)phenyl]benzonitrile
• PubChem CID: 158228785
• Molecular Formula: C65H46F3N11OS
• Molecular Weight: 1086.22 g/mol
• Exact Mass: 1085.36
• IUPAC Name: 2-amino-5-(furan-3-yl)benzonitrile;2-amino-5-naphthalen-1-ylbenzonitrile;2-amino-5-pyridin-3-ylbenzonitrile;2-amino-5-thiophen-3-ylbenzonitrile;2-amino-5-[4-(trifluoromethyl)phenyl]benzonitrile
• SMILES: N#Cc1cc(-c2ccc(C(F)(F)F)cc2)ccc1N.N#Cc1cc(-c2cccc3ccccc23)ccc1N.N#Cc1cc(-c2cccnc2)ccc1N.N#Cc1cc(-c2ccoc2)ccc1N.N#Cc1cc(-c2ccsc2)ccc1N
• InChI: InChI=1S/C17H12N2.C14H9F3N2.C12H9N3.C11H8N2O.C11H8N2S/c18-11-14-10-13(8-9-17(14)19)16-7-3-5-12-4-1-2-6-15(12)16;15-14(16,17)12-4-1-9(2-5-12)10-3-6-13(19)11(7-10)8-18;13-7-11-6-9(3-4-12(11)14)10-2-1-5-15-8-10;2*12-6-10-5-8(1-2-11(10)13)9-3-4-14-7-9/h1-10H,19H2;1-7H,19H2;1-6,8H,14H2;2*1-5,7H,13H2
• InChIKey: GECXRQFBKRLCST-UHFFFAOYSA-N
• XLogP: 15.26
• TPSA: 275.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.22
LogP ≤ 5	15.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(furan-3-yl)benzonitrile;2-amino-5-naphthalen-1-ylbenzonitrile;2-amino-5-pyridin-3-ylbenzonitrile;2-amino-5-thiophen-3-ylbenzonitrile;2-amino-5-[4-(trifluoromethyl)phenyl]benzonitrile?

The IUPAC name of 2-amino-5-(furan-3-yl)benzonitrile;2-amino-5-naphthalen-1-ylbenzonitrile;2-amino-5-pyridin-3-ylbenzonitrile;2-amino-5-thiophen-3-ylbenzonitrile;2-amino-5-[4-(trifluoromethyl)phenyl]benzonitrile (CID 158228785) is 2-amino-5-(furan-3-yl)benzonitrile;2-amino-5-naphthalen-1-ylbenzonitrile;2-amino-5-pyridin-3-ylbenzonitrile;2-amino-5-thiophen-3-ylbenzonitrile;2-amino-5-[4-(trifluoromethyl)phenyl]benzonitrile.

What is the SMILES notation for 2-amino-5-(furan-3-yl)benzonitrile;2-amino-5-naphthalen-1-ylbenzonitrile;2-amino-5-pyridin-3-ylbenzonitrile;2-amino-5-thiophen-3-ylbenzonitrile;2-amino-5-[4-(trifluoromethyl)phenyl]benzonitrile?

The canonical SMILES for 2-amino-5-(furan-3-yl)benzonitrile;2-amino-5-naphthalen-1-ylbenzonitrile;2-amino-5-pyridin-3-ylbenzonitrile;2-amino-5-thiophen-3-ylbenzonitrile;2-amino-5-[4-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-c2ccc(C(F)(F)F)cc2)ccc1N.N#Cc1cc(-c2cccc3ccccc23)ccc1N.N#Cc1cc(-c2cccnc2)ccc1N.N#Cc1cc(-c2ccoc2)ccc1N.N#Cc1cc(-c2ccsc2)ccc1N.

What is the InChIKey of 2-amino-5-(furan-3-yl)benzonitrile;2-amino-5-naphthalen-1-ylbenzonitrile;2-amino-5-pyridin-3-ylbenzonitrile;2-amino-5-thiophen-3-ylbenzonitrile;2-amino-5-[4-(trifluoromethyl)phenyl]benzonitrile?

The InChIKey is GECXRQFBKRLCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2.C14H9F3N2.C12H9N3.C11H8N2O.C11H8N2S/c18-11-14-10-13(8-9-17(14)19)16-7-3-5-12-4-1-2-6-15(12)16;15-14(16,17)12-4-1-9(2-5-12)10-3-6-13(19)11(7-10)8-18;13-7-11-6-9(3-4-12(11)14)10-2-1-5-15-8-10;2*12-6-10-5-8(1-2-11(10)13)9-3-4-14-7-9/h1-10H,19H2;1-7H,19H2;1-6,8H,14H2;2*1-5,7H,13H2.

What are the key properties of 2-amino-5-(furan-3-yl)benzonitrile;2-amino-5-naphthalen-1-ylbenzonitrile;2-amino-5-pyridin-3-ylbenzonitrile;2-amino-5-thiophen-3-ylbenzonitrile;2-amino-5-[4-(trifluoromethyl)phenyl]benzonitrile?

2-amino-5-(furan-3-yl)benzonitrile;2-amino-5-naphthalen-1-ylbenzonitrile;2-amino-5-pyridin-3-ylbenzonitrile;2-amino-5-thiophen-3-ylbenzonitrile;2-amino-5-[4-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1086.22 g/mol, XLogP of 15.26, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-(furan-3-yl)benzonitrile;2-amino-5-naphthalen-1-ylbenzonitrile;2-amino-5-pyridin-3-ylbenzonitrile;2-amino-5-thiophen-3-ylbenzonitrile;2-amino-5-[4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 158228785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).