acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2,2-difluoropropanamide;deuterio(fluoro)methane;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazol-5-ol;2-(1,1-difluoroethyl)-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine;oxolane;4-phenylmethoxynaphthalene-1,2-diamine

C108H100F10N12O13 — CID 160992109

About acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2,2-difluoropropanamide;deuterio(fluoro)methane;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazol-5-ol;2-(1,1-difluoroethyl)-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine;oxolane;4-phenylmethoxynaphthalene-1,2-diamine

acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2,2-difluoropropanamide;deuterio(fluoro)methane;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazol-5-ol;2-(1,1-difluoroethyl)-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine;oxolane;4-phenylmethoxynaphthalene-1,2-diamine (PubChem CID 160992109) has the molecular formula C108H100F10N12O13 and a molecular weight of 1966.05 g/mol. Its IUPAC name is acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2,2-difluoropropanamide;deuterio(fluoro)methane;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazol-5-ol;2-(1,1-difluoroethyl)-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine;oxolane;4-phenylmethoxynaphthalene-1,2-diamine.

Molecular Properties

• Compound Name: acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2,2-difluoropropanamide;deuterio(fluoro)methane;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazol-5-ol;2-(1,1-difluoroethyl)-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine;oxolane;4-phenylmethoxynaphthalene-1,2-diamine
• PubChem CID: 160992109
• Molecular Formula: C108H100F10N12O13
• Molecular Weight: 1966.05 g/mol
• Exact Mass: 1964.75
• IUPAC Name: acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2,2-difluoropropanamide;deuterio(fluoro)methane;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazol-5-ol;2-(1,1-difluoroethyl)-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine;oxolane;4-phenylmethoxynaphthalene-1,2-diamine
• SMILES: C1CCOC1.CC(=O)O.CC(F)(F)C(=O)Nc1c(N)cc(OCc2ccccc2)c2ccccc12.CC(F)(F)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2.CC(F)(F)c1nc2c(cc(O)c3ccccc32)[nH]1.CC(F)(F)c1nc2c(cc(OCc3ccccc3)c3ccccc32)[nH]1.Nc1c([N+](=O)[O-])cc(OCc2ccccc2)c2ccccc12.Nc1cc(OCc2ccccc2)c2ccccc2c1N.[2H]CF.[2H]CF
• InChI: InChI=1S/C20H18F2N2O2.C20H16F2N2O.C17H14N2O3.C17H16N2O.C13H8F2N2O2.C13H10F2N2O.C4H8O.C2H4O2.2CH3F/c1-20(21,22)19(25)24-18-15-10-6-5-9-14(15)17(11-16(18)23)26-12-13-7-3-2-4-8-13;1-20(21,22)19-23-16-11-17(25-12-13-7-3-2-4-8-13)14-9-5-6-10-15(14)18(16)24-19;18-17-14-9-5-4-8-13(14)16(10-15(17)19(20)21)22-11-12-6-2-1-3-7-12;18-15-10-16(20-11-12-6-2-1-3-7-12)13-8-4-5-9-14(13)17(15)19;1-13(14,15)12-16-8-6-4-2-3-5-7(6)10(18)11(19)9(8)17-12;1-13(14,15)12-16-9-6-10(18)7-4-2-3-5-8(7)11(9)17-12;1-2-4-5-3-1;1-2(3)4;2*1-2/h2-11H,12,23H2,1H3,(H,24,25);2-11H,12H2,1H3,(H,23,24);1-10H,11,18H2;1-10H,11,18-19H2;2-5H,1H3,(H,16,17);2-6,18H,1H3,(H,16,17);1-4H2;1H3,(H,3,4);2*1H3/i;;;;;;;;2*1D
• InChIKey: WZXSXAGIGZQINX-DWIKEXQGSA-N
• XLogP: 25.65
• TPSA: 400.18 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1966.05
LogP ≤ 5	25.65
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2,2-difluoropropanamide;deuterio(fluoro)methane;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazol-5-ol;2-(1,1-difluoroethyl)-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine;oxolane;4-phenylmethoxynaphthalene-1,2-diamine?

The IUPAC name of acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2,2-difluoropropanamide;deuterio(fluoro)methane;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazol-5-ol;2-(1,1-difluoroethyl)-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine;oxolane;4-phenylmethoxynaphthalene-1,2-diamine (CID 160992109) is acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2,2-difluoropropanamide;deuterio(fluoro)methane;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazol-5-ol;2-(1,1-difluoroethyl)-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine;oxolane;4-phenylmethoxynaphthalene-1,2-diamine.

What is the SMILES notation for acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2,2-difluoropropanamide;deuterio(fluoro)methane;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazol-5-ol;2-(1,1-difluoroethyl)-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine;oxolane;4-phenylmethoxynaphthalene-1,2-diamine?

The canonical SMILES for acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2,2-difluoropropanamide;deuterio(fluoro)methane;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazol-5-ol;2-(1,1-difluoroethyl)-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine;oxolane;4-phenylmethoxynaphthalene-1,2-diamine is C1CCOC1.CC(=O)O.CC(F)(F)C(=O)Nc1c(N)cc(OCc2ccccc2)c2ccccc12.CC(F)(F)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2.CC(F)(F)c1nc2c(cc(O)c3ccccc32)[nH]1.CC(F)(F)c1nc2c(cc(OCc3ccccc3)c3ccccc32)[nH]1.Nc1c([N+](=O)[O-])cc(OCc2ccccc2)c2ccccc12.Nc1cc(OCc2ccccc2)c2ccccc2c1N.[2H]CF.[2H]CF.

What is the InChIKey of acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2,2-difluoropropanamide;deuterio(fluoro)methane;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazol-5-ol;2-(1,1-difluoroethyl)-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine;oxolane;4-phenylmethoxynaphthalene-1,2-diamine?

The InChIKey is WZXSXAGIGZQINX-DWIKEXQGSA-N. The full InChI is InChI=1S/C20H18F2N2O2.C20H16F2N2O.C17H14N2O3.C17H16N2O.C13H8F2N2O2.C13H10F2N2O.C4H8O.C2H4O2.2CH3F/c1-20(21,22)19(25)24-18-15-10-6-5-9-14(15)17(11-16(18)23)26-12-13-7-3-2-4-8-13;1-20(21,22)19-23-16-11-17(25-12-13-7-3-2-4-8-13)14-9-5-6-10-15(14)18(16)24-19;18-17-14-9-5-4-8-13(14)16(10-15(17)19(20)21)22-11-12-6-2-1-3-7-12;18-15-10-16(20-11-12-6-2-1-3-7-12)13-8-4-5-9-14(13)17(15)19;1-13(14,15)12-16-8-6-4-2-3-5-7(6)10(18)11(19)9(8)17-12;1-13(14,15)12-16-9-6-10(18)7-4-2-3-5-8(7)11(9)17-12;1-2-4-5-3-1;1-2(3)4;2*1-2/h2-11H,12,23H2,1H3,(H,24,25);2-11H,12H2,1H3,(H,23,24);1-10H,11,18H2;1-10H,11,18-19H2;2-5H,1H3,(H,16,17);2-6,18H,1H3,(H,16,17);1-4H2;1H3,(H,3,4);2*1H3/i;;;;;;;;2*1D.

What are the key properties of acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2,2-difluoropropanamide;deuterio(fluoro)methane;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazol-5-ol;2-(1,1-difluoroethyl)-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine;oxolane;4-phenylmethoxynaphthalene-1,2-diamine?

acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2,2-difluoropropanamide;deuterio(fluoro)methane;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazol-5-ol;2-(1,1-difluoroethyl)-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine;oxolane;4-phenylmethoxynaphthalene-1,2-diamine has a molecular weight of 1966.05 g/mol, XLogP of 25.65, 18 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2,2-difluoropropanamide;deuterio(fluoro)methane;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazol-5-ol;2-(1,1-difluoroethyl)-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine;oxolane;4-phenylmethoxynaphthalene-1,2-diamine is sourced from PubChem (CID 160992109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).