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

C65H46F3N11OS — CID 160523100

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

2-amino-4-(furan-3-yl)benzonitrile;2-amino-4-naphthalen-1-ylbenzonitrile;2-amino-4-pyridin-3-ylbenzonitrile;2-amino-4-thiophen-3-ylbenzonitrile;2-amino-4-[4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 160523100) has the molecular formula C65H46F3N11OS and a molecular weight of 1086.22 g/mol. Its IUPAC name is 2-amino-4-(furan-3-yl)benzonitrile;2-amino-4-naphthalen-1-ylbenzonitrile;2-amino-4-pyridin-3-ylbenzonitrile;2-amino-4-thiophen-3-ylbenzonitrile;2-amino-4-[4-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-amino-4-(furan-3-yl)benzonitrile;2-amino-4-naphthalen-1-ylbenzonitrile;2-amino-4-pyridin-3-ylbenzonitrile;2-amino-4-thiophen-3-ylbenzonitrile;2-amino-4-[4-(trifluoromethyl)phenyl]benzonitrile
• PubChem CID: 160523100
• Molecular Formula: C65H46F3N11OS
• Molecular Weight: 1086.22 g/mol
• Exact Mass: 1085.36
• IUPAC Name: 2-amino-4-(furan-3-yl)benzonitrile;2-amino-4-naphthalen-1-ylbenzonitrile;2-amino-4-pyridin-3-ylbenzonitrile;2-amino-4-thiophen-3-ylbenzonitrile;2-amino-4-[4-(trifluoromethyl)phenyl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1N.N#Cc1ccc(-c2cccc3ccccc23)cc1N.N#Cc1ccc(-c2cccnc2)cc1N.N#Cc1ccc(-c2ccoc2)cc1N.N#Cc1ccc(-c2ccsc2)cc1N
• InChI: InChI=1S/C17H12N2.C14H9F3N2.C12H9N3.C11H8N2O.C11H8N2S/c18-11-14-9-8-13(10-17(14)19)16-7-3-5-12-4-1-2-6-15(12)16;15-14(16,17)12-5-3-9(4-6-12)10-1-2-11(8-18)13(19)7-10;13-7-10-4-3-9(6-12(10)14)11-2-1-5-15-8-11;2*12-6-9-2-1-8(5-11(9)13)10-3-4-14-7-10/h1-10H,19H2;1-7H,19H2;1-6,8H,14H2;2*1-5,7H,13H2
• InChIKey: QUNOVHFVPBXKQI-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-4-(furan-3-yl)benzonitrile;2-amino-4-naphthalen-1-ylbenzonitrile;2-amino-4-pyridin-3-ylbenzonitrile;2-amino-4-thiophen-3-ylbenzonitrile;2-amino-4-[4-(trifluoromethyl)phenyl]benzonitrile?

The IUPAC name of 2-amino-4-(furan-3-yl)benzonitrile;2-amino-4-naphthalen-1-ylbenzonitrile;2-amino-4-pyridin-3-ylbenzonitrile;2-amino-4-thiophen-3-ylbenzonitrile;2-amino-4-[4-(trifluoromethyl)phenyl]benzonitrile (CID 160523100) is 2-amino-4-(furan-3-yl)benzonitrile;2-amino-4-naphthalen-1-ylbenzonitrile;2-amino-4-pyridin-3-ylbenzonitrile;2-amino-4-thiophen-3-ylbenzonitrile;2-amino-4-[4-(trifluoromethyl)phenyl]benzonitrile.

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

The canonical SMILES for 2-amino-4-(furan-3-yl)benzonitrile;2-amino-4-naphthalen-1-ylbenzonitrile;2-amino-4-pyridin-3-ylbenzonitrile;2-amino-4-thiophen-3-ylbenzonitrile;2-amino-4-[4-(trifluoromethyl)phenyl]benzonitrile is N#Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1N.N#Cc1ccc(-c2cccc3ccccc23)cc1N.N#Cc1ccc(-c2cccnc2)cc1N.N#Cc1ccc(-c2ccoc2)cc1N.N#Cc1ccc(-c2ccsc2)cc1N.

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

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

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

2-amino-4-(furan-3-yl)benzonitrile;2-amino-4-naphthalen-1-ylbenzonitrile;2-amino-4-pyridin-3-ylbenzonitrile;2-amino-4-thiophen-3-ylbenzonitrile;2-amino-4-[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-4-(furan-3-yl)benzonitrile;2-amino-4-naphthalen-1-ylbenzonitrile;2-amino-4-pyridin-3-ylbenzonitrile;2-amino-4-thiophen-3-ylbenzonitrile;2-amino-4-[4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 160523100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).