4,5-difluoro-2-nitrobenzoic acid;4-fluoro-5-methyl-2-nitrobenzoic acid;methyl 2-amino-4-fluoro-5-methylbenzoate;4-methylcyclohexane-1-carbonyl chloride;4-methylcyclohexane-1-carboxylic acid;methyl 2-(1,3-dihydroxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate;chloride

C118H152Cl2F9N8O36- — CID 162116974

About 4,5-difluoro-2-nitrobenzoic acid;4-fluoro-5-methyl-2-nitrobenzoic acid;methyl 2-amino-4-fluoro-5-methylbenzoate;4-methylcyclohexane-1-carbonyl chloride;4-methylcyclohexane-1-carboxylic acid;methyl 2-(1,3-dihydroxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate;chloride

4,5-difluoro-2-nitrobenzoic acid;4-fluoro-5-methyl-2-nitrobenzoic acid;methyl 2-amino-4-fluoro-5-methylbenzoate;4-methylcyclohexane-1-carbonyl chloride;4-methylcyclohexane-1-carboxylic acid;methyl 2-(1,3-dihydroxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate;chloride (PubChem CID 162116974) has the molecular formula C118H152Cl2F9N8O36- and a molecular weight of 2500.42 g/mol. Its IUPAC name is 4,5-difluoro-2-nitrobenzoic acid;4-fluoro-5-methyl-2-nitrobenzoic acid;methyl 2-amino-4-fluoro-5-methylbenzoate;4-methylcyclohexane-1-carbonyl chloride;4-methylcyclohexane-1-carboxylic acid;methyl 2-(1,3-dihydroxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate;chloride.

Molecular Properties

• Compound Name: 4,5-difluoro-2-nitrobenzoic acid;4-fluoro-5-methyl-2-nitrobenzoic acid;methyl 2-amino-4-fluoro-5-methylbenzoate;4-methylcyclohexane-1-carbonyl chloride;4-methylcyclohexane-1-carboxylic acid;methyl 2-(1,3-dihydroxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate;chloride
• PubChem CID: 162116974
• Molecular Formula: C118H152Cl2F9N8O36-
• Molecular Weight: 2500.42 g/mol
• Exact Mass: 2497.95
• IUPAC Name: 4,5-difluoro-2-nitrobenzoic acid;4-fluoro-5-methyl-2-nitrobenzoic acid;methyl 2-amino-4-fluoro-5-methylbenzoate;4-methylcyclohexane-1-carbonyl chloride;4-methylcyclohexane-1-carboxylic acid;methyl 2-(1,3-dihydroxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate;chloride
• SMILES: CC1CCC(C(=O)Cl)CC1.CC1CCC(C(=O)O)CC1.COC(=O)c1cc(C)c(F)cc1N.COC(=O)c1cc(C)c(F)cc1NC(CO)CO.COC(=O)c1cc(C)c(F)cc1[N+](=O)[O-].COCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(C)cc1C(=O)OC.COCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(O)cc1C(=O)OC.COCC(COC)Nc1cc(F)c(C)cc1C(=O)OC.Cc1cc(C(=O)O)c([N+](=O)[O-])cc1F.O=C(O)c1cc(F)c(F)cc1[N+](=O)[O-].[Cl-]
• InChI: InChI=1S/C22H32FNO5.C21H30FNO6.C14H20FNO4.C12H16FNO4.C9H8FNO4.C9H10FNO2.C8H13ClO.C8H6FNO4.C8H14O2.C7H3F2NO4.ClH/c1-14-6-8-16(9-7-14)21(25)24(17(12-27-3)13-28-4)20-11-19(23)15(2)10-18(20)22(26)29-5;1-13-5-7-14(8-6-13)20(25)23(15(11-27-2)12-28-3)18-10-17(22)19(24)9-16(18)21(26)29-4;1-9-5-11(14(17)20-4)13(6-12(9)15)16-10(7-18-2)8-19-3;1-7-3-9(12(17)18-2)11(4-10(7)13)14-8(5-15)6-16;1-5-3-6(9(12)15-2)8(11(13)14)4-7(5)10;1-5-3-6(9(12)13-2)8(11)4-7(5)10;1-6-2-4-7(5-3-6)8(9)10;1-4-2-5(8(11)12)7(10(13)14)3-6(4)9;1-6-2-4-7(5-3-6)8(9)10;8-4-1-3(7(11)12)6(10(13)14)2-5(4)9;/h10-11,14,16-17H,6-9,12-13H2,1-5H3;9-10,13-15,24H,5-8,11-12H2,1-4H3;5-6,10,16H,7-8H2,1-4H3;3-4,8,14-16H,5-6H2,1-2H3;3-4H,1-2H3;3-4H,11H2,1-2H3;6-7H,2-5H2,1H3;2-3H,1H3,(H,11,12);6-7H,2-5H2,1H3,(H,9,10);1-2H,(H,11,12);1H/p-1
• InChIKey: IFUNYSQRZILMHN-UHFFFAOYSA-M
• XLogP: 17.68
• TPSA: 622.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 36
• Rotatable Bonds: 37
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2500.42
LogP ≤ 5	17.68
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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 4,5-difluoro-2-nitrobenzoic acid;4-fluoro-5-methyl-2-nitrobenzoic acid;methyl 2-amino-4-fluoro-5-methylbenzoate;4-methylcyclohexane-1-carbonyl chloride;4-methylcyclohexane-1-carboxylic acid;methyl 2-(1,3-dihydroxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate;chloride?

The IUPAC name of 4,5-difluoro-2-nitrobenzoic acid;4-fluoro-5-methyl-2-nitrobenzoic acid;methyl 2-amino-4-fluoro-5-methylbenzoate;4-methylcyclohexane-1-carbonyl chloride;4-methylcyclohexane-1-carboxylic acid;methyl 2-(1,3-dihydroxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate;chloride (CID 162116974) is 4,5-difluoro-2-nitrobenzoic acid;4-fluoro-5-methyl-2-nitrobenzoic acid;methyl 2-amino-4-fluoro-5-methylbenzoate;4-methylcyclohexane-1-carbonyl chloride;4-methylcyclohexane-1-carboxylic acid;methyl 2-(1,3-dihydroxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate;chloride.

What is the SMILES notation for 4,5-difluoro-2-nitrobenzoic acid;4-fluoro-5-methyl-2-nitrobenzoic acid;methyl 2-amino-4-fluoro-5-methylbenzoate;4-methylcyclohexane-1-carbonyl chloride;4-methylcyclohexane-1-carboxylic acid;methyl 2-(1,3-dihydroxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate;chloride?

The canonical SMILES for 4,5-difluoro-2-nitrobenzoic acid;4-fluoro-5-methyl-2-nitrobenzoic acid;methyl 2-amino-4-fluoro-5-methylbenzoate;4-methylcyclohexane-1-carbonyl chloride;4-methylcyclohexane-1-carboxylic acid;methyl 2-(1,3-dihydroxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate;chloride is CC1CCC(C(=O)Cl)CC1.CC1CCC(C(=O)O)CC1.COC(=O)c1cc(C)c(F)cc1N.COC(=O)c1cc(C)c(F)cc1NC(CO)CO.COC(=O)c1cc(C)c(F)cc1[N+](=O)[O-].COCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(C)cc1C(=O)OC.COCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(O)cc1C(=O)OC.COCC(COC)Nc1cc(F)c(C)cc1C(=O)OC.Cc1cc(C(=O)O)c([N+](=O)[O-])cc1F.O=C(O)c1cc(F)c(F)cc1[N+](=O)[O-].[Cl-].

What is the InChIKey of 4,5-difluoro-2-nitrobenzoic acid;4-fluoro-5-methyl-2-nitrobenzoic acid;methyl 2-amino-4-fluoro-5-methylbenzoate;4-methylcyclohexane-1-carbonyl chloride;4-methylcyclohexane-1-carboxylic acid;methyl 2-(1,3-dihydroxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate;chloride?

The InChIKey is IFUNYSQRZILMHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H32FNO5.C21H30FNO6.C14H20FNO4.C12H16FNO4.C9H8FNO4.C9H10FNO2.C8H13ClO.C8H6FNO4.C8H14O2.C7H3F2NO4.ClH/c1-14-6-8-16(9-7-14)21(25)24(17(12-27-3)13-28-4)20-11-19(23)15(2)10-18(20)22(26)29-5;1-13-5-7-14(8-6-13)20(25)23(15(11-27-2)12-28-3)18-10-17(22)19(24)9-16(18)21(26)29-4;1-9-5-11(14(17)20-4)13(6-12(9)15)16-10(7-18-2)8-19-3;1-7-3-9(12(17)18-2)11(4-10(7)13)14-8(5-15)6-16;1-5-3-6(9(12)15-2)8(11(13)14)4-7(5)10;1-5-3-6(9(12)13-2)8(11)4-7(5)10;1-6-2-4-7(5-3-6)8(9)10;1-4-2-5(8(11)12)7(10(13)14)3-6(4)9;1-6-2-4-7(5-3-6)8(9)10;8-4-1-3(7(11)12)6(10(13)14)2-5(4)9;/h10-11,14,16-17H,6-9,12-13H2,1-5H3;9-10,13-15,24H,5-8,11-12H2,1-4H3;5-6,10,16H,7-8H2,1-4H3;3-4,8,14-16H,5-6H2,1-2H3;3-4H,1-2H3;3-4H,11H2,1-2H3;6-7H,2-5H2,1H3;2-3H,1H3,(H,11,12);6-7H,2-5H2,1H3,(H,9,10);1-2H,(H,11,12);1H/p-1.

What are the key properties of 4,5-difluoro-2-nitrobenzoic acid;4-fluoro-5-methyl-2-nitrobenzoic acid;methyl 2-amino-4-fluoro-5-methylbenzoate;4-methylcyclohexane-1-carbonyl chloride;4-methylcyclohexane-1-carboxylic acid;methyl 2-(1,3-dihydroxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate;chloride?

4,5-difluoro-2-nitrobenzoic acid;4-fluoro-5-methyl-2-nitrobenzoic acid;methyl 2-amino-4-fluoro-5-methylbenzoate;4-methylcyclohexane-1-carbonyl chloride;4-methylcyclohexane-1-carboxylic acid;methyl 2-(1,3-dihydroxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate;chloride has a molecular weight of 2500.42 g/mol, XLogP of 17.68, 37 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-difluoro-2-nitrobenzoic acid;4-fluoro-5-methyl-2-nitrobenzoic acid;methyl 2-amino-4-fluoro-5-methylbenzoate;4-methylcyclohexane-1-carbonyl chloride;4-methylcyclohexane-1-carboxylic acid;methyl 2-(1,3-dihydroxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate;chloride is sourced from PubChem (CID 162116974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).