1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,3-dimethylcyclobutane;2,5-dimethylpyridine;tris(2-fluoro-1,4-dimethylbenzene);1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;3-fluoro-5-methylbenzonitrile;1-[4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanone;3-methylbenzonitrile;methylcyclohexane;4-methylcyclohexane-1-carboxylic acid;1-(4-methylphenyl)ethanone;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]ethanone;5-methyl-2-propan-2-yloxybenzonitrile;3-methylpyridine;1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]ethanone;tris(1,4-xylene)

C196H242Cl2F8N8O7 — CID 160719590

About 1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,3-dimethylcyclobutane;2,5-dimethylpyridine;tris(2-fluoro-1,4-dimethylbenzene);1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;3-fluoro-5-methylbenzonitrile;1-[4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanone;3-methylbenzonitrile;methylcyclohexane;4-methylcyclohexane-1-carboxylic acid;1-(4-methylphenyl)ethanone;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]ethanone;5-methyl-2-propan-2-yloxybenzonitrile;3-methylpyridine;1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]ethanone;tris(1,4-xylene)

1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,3-dimethylcyclobutane;2,5-dimethylpyridine;tris(2-fluoro-1,4-dimethylbenzene);1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;3-fluoro-5-methylbenzonitrile;1-[4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanone;3-methylbenzonitrile;methylcyclohexane;4-methylcyclohexane-1-carboxylic acid;1-(4-methylphenyl)ethanone;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]ethanone;5-methyl-2-propan-2-yloxybenzonitrile;3-methylpyridine;1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]ethanone;tris(1,4-xylene) (PubChem CID 160719590) has the molecular formula C196H242Cl2F8N8O7 and a molecular weight of 3045.03 g/mol. Its IUPAC name is 1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,3-dimethylcyclobutane;2,5-dimethylpyridine;tris(2-fluoro-1,4-dimethylbenzene);1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;3-fluoro-5-methylbenzonitrile;1-[4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanone;3-methylbenzonitrile;methylcyclohexane;4-methylcyclohexane-1-carboxylic acid;1-(4-methylphenyl)ethanone;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]ethanone;5-methyl-2-propan-2-yloxybenzonitrile;3-methylpyridine;1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]ethanone;tris(1,4-xylene).

Molecular Properties

• Compound Name: 1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,3-dimethylcyclobutane;2,5-dimethylpyridine;tris(2-fluoro-1,4-dimethylbenzene);1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;3-fluoro-5-methylbenzonitrile;1-[4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanone;3-methylbenzonitrile;methylcyclohexane;4-methylcyclohexane-1-carboxylic acid;1-(4-methylphenyl)ethanone;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]ethanone;5-methyl-2-propan-2-yloxybenzonitrile;3-methylpyridine;1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]ethanone;tris(1,4-xylene)
• PubChem CID: 160719590
• Molecular Formula: C196H242Cl2F8N8O7
• Molecular Weight: 3045.03 g/mol
• Exact Mass: 3041.81
• IUPAC Name: 1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,3-dimethylcyclobutane;2,5-dimethylpyridine;tris(2-fluoro-1,4-dimethylbenzene);1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;3-fluoro-5-methylbenzonitrile;1-[4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanone;3-methylbenzonitrile;methylcyclohexane;4-methylcyclohexane-1-carboxylic acid;1-(4-methylphenyl)ethanone;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]ethanone;5-methyl-2-propan-2-yloxybenzonitrile;3-methylpyridine;1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]ethanone;tris(1,4-xylene)
• SMILES: CC(=O)c1ccc(C)cc1.CC(=O)c1ccc(CN2CC(C)C2)cc1.CC(=O)c1ccc(CN2CCC(C)CC2)cc1.CC(=O)c1ccc(CN2CC[C@@H](C)C2)cc1.CC1CC(C)C1.CC1CCC(C(=O)O)CC1.CC1CCCCC1.Cc1cc(F)c(C)c(F)c1.Cc1cc(F)cc(C#N)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(C)nc1.Cc1ccc(Cl)cc1.Cc1ccc(OC(C)C)c(C#N)c1.Cc1cccc(C#N)c1.Cc1cccc(F)c1.Cc1ccccc1Cl.Cc1ccccc1F.Cc1cccnc1
• InChI: InChI=1S/C15H21NO.C14H19NO.C13H17NO.C11H13NO.C9H10O.C8H8F2.C8H6FN.3C8H9F.C8H7N.C8H14O2.3C8H10.2C7H7Cl.2C7H7F.C7H9N.C7H14.C6H7N.C6H12/c1-12-7-9-16(10-8-12)11-14-3-5-15(6-4-14)13(2)17;1-11-7-8-15(9-11)10-13-3-5-14(6-4-13)12(2)16;1-10-7-14(8-10)9-12-3-5-13(6-4-12)11(2)15;1-8(2)13-11-5-4-9(3)6-10(11)7-12;1-7-3-5-9(6-4-7)8(2)10;1-5-3-7(9)6(2)8(10)4-5;1-6-2-7(5-10)4-8(9)3-6;3*1-6-3-4-7(2)8(9)5-6;1-7-3-2-4-8(5-7)6-9;1-6-2-4-7(5-3-6)8(9)10;3*1-7-3-5-8(2)6-4-7;1-6-2-4-7(8)5-3-6;1-6-4-2-3-5-7(6)8;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-6-3-4-7(2)8-5-6;1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-5-3-6(2)4-5/h3-6,12H,7-11H2,1-2H3;3-6,11H,7-10H2,1-2H3;3-6,10H,7-9H2,1-2H3;4-6,8H,1-3H3;3-6H,1-2H3;3-4H,1-2H3;2-4H,1H3;3*3-5H,1-2H3;2-5H,1H3;6-7H,2-5H2,1H3,(H,9,10);3*3-6H,1-2H3;4*2-5H,1H3;3-5H,1-2H3;7H,2-6H2,1H3;2-5H,1H3;5-6H,3-4H2,1-2H3/t;11-;;;;;;;;;;;;;;;;;;;;;/m.1...................../s1
• InChIKey: RSXSEINBWUONTE-QLWPGWCGSA-N
• XLogP: 52.93
• TPSA: 221.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 221
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3045.03
LogP ≤ 5	52.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,3-dimethylcyclobutane;2,5-dimethylpyridine;tris(2-fluoro-1,4-dimethylbenzene);1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;3-fluoro-5-methylbenzonitrile;1-[4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanone;3-methylbenzonitrile;methylcyclohexane;4-methylcyclohexane-1-carboxylic acid;1-(4-methylphenyl)ethanone;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]ethanone;5-methyl-2-propan-2-yloxybenzonitrile;3-methylpyridine;1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]ethanone;tris(1,4-xylene)?

The IUPAC name of 1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,3-dimethylcyclobutane;2,5-dimethylpyridine;tris(2-fluoro-1,4-dimethylbenzene);1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;3-fluoro-5-methylbenzonitrile;1-[4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanone;3-methylbenzonitrile;methylcyclohexane;4-methylcyclohexane-1-carboxylic acid;1-(4-methylphenyl)ethanone;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]ethanone;5-methyl-2-propan-2-yloxybenzonitrile;3-methylpyridine;1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]ethanone;tris(1,4-xylene) (CID 160719590) is 1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,3-dimethylcyclobutane;2,5-dimethylpyridine;tris(2-fluoro-1,4-dimethylbenzene);1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;3-fluoro-5-methylbenzonitrile;1-[4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanone;3-methylbenzonitrile;methylcyclohexane;4-methylcyclohexane-1-carboxylic acid;1-(4-methylphenyl)ethanone;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]ethanone;5-methyl-2-propan-2-yloxybenzonitrile;3-methylpyridine;1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]ethanone;tris(1,4-xylene).

What is the SMILES notation for 1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,3-dimethylcyclobutane;2,5-dimethylpyridine;tris(2-fluoro-1,4-dimethylbenzene);1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;3-fluoro-5-methylbenzonitrile;1-[4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanone;3-methylbenzonitrile;methylcyclohexane;4-methylcyclohexane-1-carboxylic acid;1-(4-methylphenyl)ethanone;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]ethanone;5-methyl-2-propan-2-yloxybenzonitrile;3-methylpyridine;1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]ethanone;tris(1,4-xylene)?

The canonical SMILES for 1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,3-dimethylcyclobutane;2,5-dimethylpyridine;tris(2-fluoro-1,4-dimethylbenzene);1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;3-fluoro-5-methylbenzonitrile;1-[4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanone;3-methylbenzonitrile;methylcyclohexane;4-methylcyclohexane-1-carboxylic acid;1-(4-methylphenyl)ethanone;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]ethanone;5-methyl-2-propan-2-yloxybenzonitrile;3-methylpyridine;1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]ethanone;tris(1,4-xylene) is CC(=O)c1ccc(C)cc1.CC(=O)c1ccc(CN2CC(C)C2)cc1.CC(=O)c1ccc(CN2CCC(C)CC2)cc1.CC(=O)c1ccc(CN2CC[C@@H](C)C2)cc1.CC1CC(C)C1.CC1CCC(C(=O)O)CC1.CC1CCCCC1.Cc1cc(F)c(C)c(F)c1.Cc1cc(F)cc(C#N)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(C)nc1.Cc1ccc(Cl)cc1.Cc1ccc(OC(C)C)c(C#N)c1.Cc1cccc(C#N)c1.Cc1cccc(F)c1.Cc1ccccc1Cl.Cc1ccccc1F.Cc1cccnc1.

What is the InChIKey of 1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,3-dimethylcyclobutane;2,5-dimethylpyridine;tris(2-fluoro-1,4-dimethylbenzene);1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;3-fluoro-5-methylbenzonitrile;1-[4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanone;3-methylbenzonitrile;methylcyclohexane;4-methylcyclohexane-1-carboxylic acid;1-(4-methylphenyl)ethanone;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]ethanone;5-methyl-2-propan-2-yloxybenzonitrile;3-methylpyridine;1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]ethanone;tris(1,4-xylene)?

The InChIKey is RSXSEINBWUONTE-QLWPGWCGSA-N. The full InChI is InChI=1S/C15H21NO.C14H19NO.C13H17NO.C11H13NO.C9H10O.C8H8F2.C8H6FN.3C8H9F.C8H7N.C8H14O2.3C8H10.2C7H7Cl.2C7H7F.C7H9N.C7H14.C6H7N.C6H12/c1-12-7-9-16(10-8-12)11-14-3-5-15(6-4-14)13(2)17;1-11-7-8-15(9-11)10-13-3-5-14(6-4-13)12(2)16;1-10-7-14(8-10)9-12-3-5-13(6-4-12)11(2)15;1-8(2)13-11-5-4-9(3)6-10(11)7-12;1-7-3-5-9(6-4-7)8(2)10;1-5-3-7(9)6(2)8(10)4-5;1-6-2-7(5-10)4-8(9)3-6;3*1-6-3-4-7(2)8(9)5-6;1-7-3-2-4-8(5-7)6-9;1-6-2-4-7(5-3-6)8(9)10;3*1-7-3-5-8(2)6-4-7;1-6-2-4-7(8)5-3-6;1-6-4-2-3-5-7(6)8;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-6-3-4-7(2)8-5-6;1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-5-3-6(2)4-5/h3-6,12H,7-11H2,1-2H3;3-6,11H,7-10H2,1-2H3;3-6,10H,7-9H2,1-2H3;4-6,8H,1-3H3;3-6H,1-2H3;3-4H,1-2H3;2-4H,1H3;3*3-5H,1-2H3;2-5H,1H3;6-7H,2-5H2,1H3,(H,9,10);3*3-6H,1-2H3;4*2-5H,1H3;3-5H,1-2H3;7H,2-6H2,1H3;2-5H,1H3;5-6H,3-4H2,1-2H3/t;11-;;;;;;;;;;;;;;;;;;;;;/m.1...................../s1.

What are the key properties of 1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,3-dimethylcyclobutane;2,5-dimethylpyridine;tris(2-fluoro-1,4-dimethylbenzene);1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;3-fluoro-5-methylbenzonitrile;1-[4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanone;3-methylbenzonitrile;methylcyclohexane;4-methylcyclohexane-1-carboxylic acid;1-(4-methylphenyl)ethanone;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]ethanone;5-methyl-2-propan-2-yloxybenzonitrile;3-methylpyridine;1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]ethanone;tris(1,4-xylene)?

1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,3-dimethylcyclobutane;2,5-dimethylpyridine;tris(2-fluoro-1,4-dimethylbenzene);1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;3-fluoro-5-methylbenzonitrile;1-[4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanone;3-methylbenzonitrile;methylcyclohexane;4-methylcyclohexane-1-carboxylic acid;1-(4-methylphenyl)ethanone;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]ethanone;5-methyl-2-propan-2-yloxybenzonitrile;3-methylpyridine;1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]ethanone;tris(1,4-xylene) has a molecular weight of 3045.03 g/mol, XLogP of 52.93, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,3-dimethylcyclobutane;2,5-dimethylpyridine;tris(2-fluoro-1,4-dimethylbenzene);1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;3-fluoro-5-methylbenzonitrile;1-[4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanone;3-methylbenzonitrile;methylcyclohexane;4-methylcyclohexane-1-carboxylic acid;1-(4-methylphenyl)ethanone;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]ethanone;5-methyl-2-propan-2-yloxybenzonitrile;3-methylpyridine;1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]ethanone;tris(1,4-xylene) is sourced from PubChem (CID 160719590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).