acetonitrile;1,4-difluoro-2-nitrobenzene;N-(4-fluoro-2-nitrophenyl)pyridin-4-amine;4-fluoro-1-N-pyridin-4-ylbenzene-1,2-diamine;6-fluoro-3-pyridin-4-yl-1H-benzimidazol-2-one;methanol;pyridin-4-amine

C48H42F5N13O6 — CID 157304109

About acetonitrile;1,4-difluoro-2-nitrobenzene;N-(4-fluoro-2-nitrophenyl)pyridin-4-amine;4-fluoro-1-N-pyridin-4-ylbenzene-1,2-diamine;6-fluoro-3-pyridin-4-yl-1H-benzimidazol-2-one;methanol;pyridin-4-amine

acetonitrile;1,4-difluoro-2-nitrobenzene;N-(4-fluoro-2-nitrophenyl)pyridin-4-amine;4-fluoro-1-N-pyridin-4-ylbenzene-1,2-diamine;6-fluoro-3-pyridin-4-yl-1H-benzimidazol-2-one;methanol;pyridin-4-amine (PubChem CID 157304109) has the molecular formula C48H42F5N13O6 and a molecular weight of 991.94 g/mol. Its IUPAC name is acetonitrile;1,4-difluoro-2-nitrobenzene;N-(4-fluoro-2-nitrophenyl)pyridin-4-amine;4-fluoro-1-N-pyridin-4-ylbenzene-1,2-diamine;6-fluoro-3-pyridin-4-yl-1H-benzimidazol-2-one;methanol;pyridin-4-amine.

Molecular Properties

• Compound Name: acetonitrile;1,4-difluoro-2-nitrobenzene;N-(4-fluoro-2-nitrophenyl)pyridin-4-amine;4-fluoro-1-N-pyridin-4-ylbenzene-1,2-diamine;6-fluoro-3-pyridin-4-yl-1H-benzimidazol-2-one;methanol;pyridin-4-amine
• PubChem CID: 157304109
• Molecular Formula: C48H42F5N13O6
• Molecular Weight: 991.94 g/mol
• Exact Mass: 991.33
• IUPAC Name: acetonitrile;1,4-difluoro-2-nitrobenzene;N-(4-fluoro-2-nitrophenyl)pyridin-4-amine;4-fluoro-1-N-pyridin-4-ylbenzene-1,2-diamine;6-fluoro-3-pyridin-4-yl-1H-benzimidazol-2-one;methanol;pyridin-4-amine
• SMILES: CC#N.CO.Nc1cc(F)ccc1Nc1ccncc1.Nc1ccncc1.O=[N+]([O-])c1cc(F)ccc1F.O=[N+]([O-])c1cc(F)ccc1Nc1ccncc1.O=c1[nH]c2cc(F)ccc2n1-c1ccncc1
• InChI: InChI=1S/C12H8FN3O.C11H8FN3O2.C11H10FN3.C6H3F2NO2.C5H6N2.C2H3N.CH4O/c13-8-1-2-11-10(7-8)15-12(17)16(11)9-3-5-14-6-4-9;12-8-1-2-10(11(7-8)15(16)17)14-9-3-5-13-6-4-9;12-8-1-2-11(10(13)7-8)15-9-3-5-14-6-4-9;7-4-1-2-5(8)6(3-4)9(10)11;6-5-1-3-7-4-2-5;1-2-3;1-2/h1-7H,(H,15,17);1-7H,(H,13,14);1-7H,13H2,(H,14,15);1-3H;1-4H,(H2,6,7);1H3;2H,1H3
• InChIKey: BCGANNYSXGILAL-UHFFFAOYSA-N
• XLogP: 9.95
• TPSA: 295.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	991.94
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetonitrile;1,4-difluoro-2-nitrobenzene;N-(4-fluoro-2-nitrophenyl)pyridin-4-amine;4-fluoro-1-N-pyridin-4-ylbenzene-1,2-diamine;6-fluoro-3-pyridin-4-yl-1H-benzimidazol-2-one;methanol;pyridin-4-amine?

The IUPAC name of acetonitrile;1,4-difluoro-2-nitrobenzene;N-(4-fluoro-2-nitrophenyl)pyridin-4-amine;4-fluoro-1-N-pyridin-4-ylbenzene-1,2-diamine;6-fluoro-3-pyridin-4-yl-1H-benzimidazol-2-one;methanol;pyridin-4-amine (CID 157304109) is acetonitrile;1,4-difluoro-2-nitrobenzene;N-(4-fluoro-2-nitrophenyl)pyridin-4-amine;4-fluoro-1-N-pyridin-4-ylbenzene-1,2-diamine;6-fluoro-3-pyridin-4-yl-1H-benzimidazol-2-one;methanol;pyridin-4-amine.

What is the SMILES notation for acetonitrile;1,4-difluoro-2-nitrobenzene;N-(4-fluoro-2-nitrophenyl)pyridin-4-amine;4-fluoro-1-N-pyridin-4-ylbenzene-1,2-diamine;6-fluoro-3-pyridin-4-yl-1H-benzimidazol-2-one;methanol;pyridin-4-amine?

The canonical SMILES for acetonitrile;1,4-difluoro-2-nitrobenzene;N-(4-fluoro-2-nitrophenyl)pyridin-4-amine;4-fluoro-1-N-pyridin-4-ylbenzene-1,2-diamine;6-fluoro-3-pyridin-4-yl-1H-benzimidazol-2-one;methanol;pyridin-4-amine is CC#N.CO.Nc1cc(F)ccc1Nc1ccncc1.Nc1ccncc1.O=[N+]([O-])c1cc(F)ccc1F.O=[N+]([O-])c1cc(F)ccc1Nc1ccncc1.O=c1[nH]c2cc(F)ccc2n1-c1ccncc1.

What is the InChIKey of acetonitrile;1,4-difluoro-2-nitrobenzene;N-(4-fluoro-2-nitrophenyl)pyridin-4-amine;4-fluoro-1-N-pyridin-4-ylbenzene-1,2-diamine;6-fluoro-3-pyridin-4-yl-1H-benzimidazol-2-one;methanol;pyridin-4-amine?

The InChIKey is BCGANNYSXGILAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O.C11H8FN3O2.C11H10FN3.C6H3F2NO2.C5H6N2.C2H3N.CH4O/c13-8-1-2-11-10(7-8)15-12(17)16(11)9-3-5-14-6-4-9;12-8-1-2-10(11(7-8)15(16)17)14-9-3-5-13-6-4-9;12-8-1-2-11(10(13)7-8)15-9-3-5-14-6-4-9;7-4-1-2-5(8)6(3-4)9(10)11;6-5-1-3-7-4-2-5;1-2-3;1-2/h1-7H,(H,15,17);1-7H,(H,13,14);1-7H,13H2,(H,14,15);1-3H;1-4H,(H2,6,7);1H3;2H,1H3.

What are the key properties of acetonitrile;1,4-difluoro-2-nitrobenzene;N-(4-fluoro-2-nitrophenyl)pyridin-4-amine;4-fluoro-1-N-pyridin-4-ylbenzene-1,2-diamine;6-fluoro-3-pyridin-4-yl-1H-benzimidazol-2-one;methanol;pyridin-4-amine?

acetonitrile;1,4-difluoro-2-nitrobenzene;N-(4-fluoro-2-nitrophenyl)pyridin-4-amine;4-fluoro-1-N-pyridin-4-ylbenzene-1,2-diamine;6-fluoro-3-pyridin-4-yl-1H-benzimidazol-2-one;methanol;pyridin-4-amine has a molecular weight of 991.94 g/mol, XLogP of 9.95, 7 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;1,4-difluoro-2-nitrobenzene;N-(4-fluoro-2-nitrophenyl)pyridin-4-amine;4-fluoro-1-N-pyridin-4-ylbenzene-1,2-diamine;6-fluoro-3-pyridin-4-yl-1H-benzimidazol-2-one;methanol;pyridin-4-amine is sourced from PubChem (CID 157304109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).