2-chloro-6-methylnaphthalene;6-chloronaphthalen-2-amine;6-chloronaphthalene-2-carboxylic acid;5-[(6-chloronaphthalen-2-yl)amino]-2H-triazole-4-carboxylic acid;ethyl 5-[(6-chloronaphthalen-2-yl)amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[(6-chloronaphthalen-2-yl)amino]-2H-triazole-4-carboxylate;2,2,2-trifluoroacetic acid

C85H68Cl6F3N13O11 — CID 158912600

About 2-chloro-6-methylnaphthalene;6-chloronaphthalen-2-amine;6-chloronaphthalene-2-carboxylic acid;5-[(6-chloronaphthalen-2-yl)amino]-2H-triazole-4-carboxylic acid;ethyl 5-[(6-chloronaphthalen-2-yl)amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[(6-chloronaphthalen-2-yl)amino]-2H-triazole-4-carboxylate;2,2,2-trifluoroacetic acid

2-chloro-6-methylnaphthalene;6-chloronaphthalen-2-amine;6-chloronaphthalene-2-carboxylic acid;5-[(6-chloronaphthalen-2-yl)amino]-2H-triazole-4-carboxylic acid;ethyl 5-[(6-chloronaphthalen-2-yl)amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[(6-chloronaphthalen-2-yl)amino]-2H-triazole-4-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 158912600) has the molecular formula C85H68Cl6F3N13O11 and a molecular weight of 1717.27 g/mol. Its IUPAC name is 2-chloro-6-methylnaphthalene;6-chloronaphthalen-2-amine;6-chloronaphthalene-2-carboxylic acid;5-[(6-chloronaphthalen-2-yl)amino]-2H-triazole-4-carboxylic acid;ethyl 5-[(6-chloronaphthalen-2-yl)amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[(6-chloronaphthalen-2-yl)amino]-2H-triazole-4-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-chloro-6-methylnaphthalene;6-chloronaphthalen-2-amine;6-chloronaphthalene-2-carboxylic acid;5-[(6-chloronaphthalen-2-yl)amino]-2H-triazole-4-carboxylic acid;ethyl 5-[(6-chloronaphthalen-2-yl)amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[(6-chloronaphthalen-2-yl)amino]-2H-triazole-4-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 158912600
• Molecular Formula: C85H68Cl6F3N13O11
• Molecular Weight: 1717.27 g/mol
• Exact Mass: 1713.32
• IUPAC Name: 2-chloro-6-methylnaphthalene;6-chloronaphthalen-2-amine;6-chloronaphthalene-2-carboxylic acid;5-[(6-chloronaphthalen-2-yl)amino]-2H-triazole-4-carboxylic acid;ethyl 5-[(6-chloronaphthalen-2-yl)amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[(6-chloronaphthalen-2-yl)amino]-2H-triazole-4-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: CCOC(=O)c1n[nH]nc1Nc1ccc2cc(Cl)ccc2c1.CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Nc1ccc2cc(Cl)ccc2c1.Cc1ccc2cc(Cl)ccc2c1.Nc1ccc2cc(Cl)ccc2c1.O=C(O)C(F)(F)F.O=C(O)c1ccc2cc(Cl)ccc2c1.O=C(O)c1n[nH]nc1Nc1ccc2cc(Cl)ccc2c1
• InChI: InChI=1S/C23H21ClN4O3.C15H13ClN4O2.C13H9ClN4O2.C11H7ClO2.C11H9Cl.C10H8ClN.C2HF3O2/c1-3-31-23(29)21-22(25-19-9-7-16-12-18(24)8-6-17(16)13-19)28(27-26-21)14-15-4-10-20(30-2)11-5-15;1-2-22-15(21)13-14(19-20-18-13)17-12-6-4-9-7-11(16)5-3-10(9)8-12;14-9-3-1-8-6-10(4-2-7(8)5-9)15-12-11(13(19)20)16-18-17-12;12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10;1-8-2-3-10-7-11(12)5-4-9(10)6-8;11-9-3-1-8-6-10(12)4-2-7(8)5-9;3-2(4,5)1(6)7/h4-13,25H,3,14H2,1-2H3;3-8H,2H2,1H3,(H2,17,18,19,20);1-6H,(H,19,20)(H2,15,16,17,18);1-6H,(H,13,14);2-7H,1H3;1-6H,12H2;(H,6,7)
• InChIKey: QIOLCPHTKMPJJM-UHFFFAOYSA-N
• XLogP: 22.35
• TPSA: 349.69 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1717.27
LogP ≤ 5	22.35
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methylnaphthalene;6-chloronaphthalen-2-amine;6-chloronaphthalene-2-carboxylic acid;5-[(6-chloronaphthalen-2-yl)amino]-2H-triazole-4-carboxylic acid;ethyl 5-[(6-chloronaphthalen-2-yl)amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[(6-chloronaphthalen-2-yl)amino]-2H-triazole-4-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-chloro-6-methylnaphthalene;6-chloronaphthalen-2-amine;6-chloronaphthalene-2-carboxylic acid;5-[(6-chloronaphthalen-2-yl)amino]-2H-triazole-4-carboxylic acid;ethyl 5-[(6-chloronaphthalen-2-yl)amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[(6-chloronaphthalen-2-yl)amino]-2H-triazole-4-carboxylate;2,2,2-trifluoroacetic acid (CID 158912600) is 2-chloro-6-methylnaphthalene;6-chloronaphthalen-2-amine;6-chloronaphthalene-2-carboxylic acid;5-[(6-chloronaphthalen-2-yl)amino]-2H-triazole-4-carboxylic acid;ethyl 5-[(6-chloronaphthalen-2-yl)amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[(6-chloronaphthalen-2-yl)amino]-2H-triazole-4-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-chloro-6-methylnaphthalene;6-chloronaphthalen-2-amine;6-chloronaphthalene-2-carboxylic acid;5-[(6-chloronaphthalen-2-yl)amino]-2H-triazole-4-carboxylic acid;ethyl 5-[(6-chloronaphthalen-2-yl)amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[(6-chloronaphthalen-2-yl)amino]-2H-triazole-4-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-chloro-6-methylnaphthalene;6-chloronaphthalen-2-amine;6-chloronaphthalene-2-carboxylic acid;5-[(6-chloronaphthalen-2-yl)amino]-2H-triazole-4-carboxylic acid;ethyl 5-[(6-chloronaphthalen-2-yl)amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[(6-chloronaphthalen-2-yl)amino]-2H-triazole-4-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1n[nH]nc1Nc1ccc2cc(Cl)ccc2c1.CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Nc1ccc2cc(Cl)ccc2c1.Cc1ccc2cc(Cl)ccc2c1.Nc1ccc2cc(Cl)ccc2c1.O=C(O)C(F)(F)F.O=C(O)c1ccc2cc(Cl)ccc2c1.O=C(O)c1n[nH]nc1Nc1ccc2cc(Cl)ccc2c1.

What is the InChIKey of 2-chloro-6-methylnaphthalene;6-chloronaphthalen-2-amine;6-chloronaphthalene-2-carboxylic acid;5-[(6-chloronaphthalen-2-yl)amino]-2H-triazole-4-carboxylic acid;ethyl 5-[(6-chloronaphthalen-2-yl)amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[(6-chloronaphthalen-2-yl)amino]-2H-triazole-4-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is QIOLCPHTKMPJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3.C15H13ClN4O2.C13H9ClN4O2.C11H7ClO2.C11H9Cl.C10H8ClN.C2HF3O2/c1-3-31-23(29)21-22(25-19-9-7-16-12-18(24)8-6-17(16)13-19)28(27-26-21)14-15-4-10-20(30-2)11-5-15;1-2-22-15(21)13-14(19-20-18-13)17-12-6-4-9-7-11(16)5-3-10(9)8-12;14-9-3-1-8-6-10(4-2-7(8)5-9)15-12-11(13(19)20)16-18-17-12;12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10;1-8-2-3-10-7-11(12)5-4-9(10)6-8;11-9-3-1-8-6-10(12)4-2-7(8)5-9;3-2(4,5)1(6)7/h4-13,25H,3,14H2,1-2H3;3-8H,2H2,1H3,(H2,17,18,19,20);1-6H,(H,19,20)(H2,15,16,17,18);1-6H,(H,13,14);2-7H,1H3;1-6H,12H2;(H,6,7).

What are the key properties of 2-chloro-6-methylnaphthalene;6-chloronaphthalen-2-amine;6-chloronaphthalene-2-carboxylic acid;5-[(6-chloronaphthalen-2-yl)amino]-2H-triazole-4-carboxylic acid;ethyl 5-[(6-chloronaphthalen-2-yl)amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[(6-chloronaphthalen-2-yl)amino]-2H-triazole-4-carboxylate;2,2,2-trifluoroacetic acid?

2-chloro-6-methylnaphthalene;6-chloronaphthalen-2-amine;6-chloronaphthalene-2-carboxylic acid;5-[(6-chloronaphthalen-2-yl)amino]-2H-triazole-4-carboxylic acid;ethyl 5-[(6-chloronaphthalen-2-yl)amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[(6-chloronaphthalen-2-yl)amino]-2H-triazole-4-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 1717.27 g/mol, XLogP of 22.35, 15 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-methylnaphthalene;6-chloronaphthalen-2-amine;6-chloronaphthalene-2-carboxylic acid;5-[(6-chloronaphthalen-2-yl)amino]-2H-triazole-4-carboxylic acid;ethyl 5-[(6-chloronaphthalen-2-yl)amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[(6-chloronaphthalen-2-yl)amino]-2H-triazole-4-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158912600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).