1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;tris(2-fluoro-1,4-dimethylbenzene);1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;3-fluoro-5-methylbenzonitrile;4-methylbenzoic acid;4-methylpiperidine;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;5-methyl-2-(trifluoromethyl)pyridine;1,3-xylene;tris(1,4-xylene)

C167H196Cl2F11N7O5 — CID 159884787

About 1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;tris(2-fluoro-1,4-dimethylbenzene);1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;3-fluoro-5-methylbenzonitrile;4-methylbenzoic acid;4-methylpiperidine;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;5-methyl-2-(trifluoromethyl)pyridine;1,3-xylene;tris(1,4-xylene)

1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;tris(2-fluoro-1,4-dimethylbenzene);1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;3-fluoro-5-methylbenzonitrile;4-methylbenzoic acid;4-methylpiperidine;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;5-methyl-2-(trifluoromethyl)pyridine;1,3-xylene;tris(1,4-xylene) (PubChem CID 159884787) has the molecular formula C167H196Cl2F11N7O5 and a molecular weight of 2661.33 g/mol. Its IUPAC name is 1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;tris(2-fluoro-1,4-dimethylbenzene);1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;3-fluoro-5-methylbenzonitrile;4-methylbenzoic acid;4-methylpiperidine;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;5-methyl-2-(trifluoromethyl)pyridine;1,3-xylene;tris(1,4-xylene).

Molecular Properties

• Compound Name: 1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;tris(2-fluoro-1,4-dimethylbenzene);1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;3-fluoro-5-methylbenzonitrile;4-methylbenzoic acid;4-methylpiperidine;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;5-methyl-2-(trifluoromethyl)pyridine;1,3-xylene;tris(1,4-xylene)
• PubChem CID: 159884787
• Molecular Formula: C167H196Cl2F11N7O5
• Molecular Weight: 2661.33 g/mol
• Exact Mass: 2658.45
• IUPAC Name: 1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;tris(2-fluoro-1,4-dimethylbenzene);1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;3-fluoro-5-methylbenzonitrile;4-methylbenzoic acid;4-methylpiperidine;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;5-methyl-2-(trifluoromethyl)pyridine;1,3-xylene;tris(1,4-xylene)
• SMILES: CC(=O)c1ccc(CN2CCC(C)CC2)cc1.CC(=O)c1ccc(CN2CC[C@@H](C)C2)cc1.CC1CCNCC1.Cc1cc(F)c(C)c(F)c1.Cc1cc(F)cc(C#N)c1.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(F)(F)F)nc1.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(Cl)cc1.Cc1ccc(OC(C)C)c(C#N)c1.Cc1cccc(C)c1.Cc1cccc(F)c1.Cc1ccccc1Cl.Cc1ccccc1F.Cc1cccnc1
• InChI: InChI=1S/C15H21NO.C14H19NO.C11H13NO.C8H8F2.C8H6FN.3C8H9F.C8H8O2.4C8H10.2C7H7Cl.C7H6F3N.2C7H7F.C6H13N.C6H7N/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;1-8(2)13-11-5-4-9(3)6-10(11)7-12;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;1-6-2-4-7(5-3-6)8(9)10;3*1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-6-2-4-7(8)5-3-6;1-6-4-2-3-5-7(6)8;1-5-2-3-6(11-4-5)7(8,9)10;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6/h3-6,12H,7-11H2,1-2H3;3-6,11H,7-10H2,1-2H3;4-6,8H,1-3H3;3-4H,1-2H3;2-4H,1H3;3*3-5H,1-2H3;2-5H,1H3,(H,9,10);4*3-6H,1-2H3;2*2-5H,1H3;2-4H,1H3;2*2-5H,1H3;6-7H,2-5H2,1H3;2-5H,1H3/t;11-;;;;;;;;;;;;;;;;;;/m.1................../s1
• InChIKey: NTZKOBDMDYYUEJ-UMBOCJNGSA-N
• XLogP: 45.70
• TPSA: 172.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2661.33
LogP ≤ 5	45.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;tris(2-fluoro-1,4-dimethylbenzene);1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;3-fluoro-5-methylbenzonitrile;4-methylbenzoic acid;4-methylpiperidine;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;5-methyl-2-(trifluoromethyl)pyridine;1,3-xylene;tris(1,4-xylene)?

The IUPAC name of 1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;tris(2-fluoro-1,4-dimethylbenzene);1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;3-fluoro-5-methylbenzonitrile;4-methylbenzoic acid;4-methylpiperidine;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;5-methyl-2-(trifluoromethyl)pyridine;1,3-xylene;tris(1,4-xylene) (CID 159884787) is 1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;tris(2-fluoro-1,4-dimethylbenzene);1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;3-fluoro-5-methylbenzonitrile;4-methylbenzoic acid;4-methylpiperidine;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;5-methyl-2-(trifluoromethyl)pyridine;1,3-xylene;tris(1,4-xylene).

What is the SMILES notation for 1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;tris(2-fluoro-1,4-dimethylbenzene);1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;3-fluoro-5-methylbenzonitrile;4-methylbenzoic acid;4-methylpiperidine;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;5-methyl-2-(trifluoromethyl)pyridine;1,3-xylene;tris(1,4-xylene)?

The canonical SMILES for 1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;tris(2-fluoro-1,4-dimethylbenzene);1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;3-fluoro-5-methylbenzonitrile;4-methylbenzoic acid;4-methylpiperidine;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;5-methyl-2-(trifluoromethyl)pyridine;1,3-xylene;tris(1,4-xylene) is CC(=O)c1ccc(CN2CCC(C)CC2)cc1.CC(=O)c1ccc(CN2CC[C@@H](C)C2)cc1.CC1CCNCC1.Cc1cc(F)c(C)c(F)c1.Cc1cc(F)cc(C#N)c1.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(F)(F)F)nc1.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(Cl)cc1.Cc1ccc(OC(C)C)c(C#N)c1.Cc1cccc(C)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;tris(2-fluoro-1,4-dimethylbenzene);1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;3-fluoro-5-methylbenzonitrile;4-methylbenzoic acid;4-methylpiperidine;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;5-methyl-2-(trifluoromethyl)pyridine;1,3-xylene;tris(1,4-xylene)?

The InChIKey is NTZKOBDMDYYUEJ-UMBOCJNGSA-N. The full InChI is InChI=1S/C15H21NO.C14H19NO.C11H13NO.C8H8F2.C8H6FN.3C8H9F.C8H8O2.4C8H10.2C7H7Cl.C7H6F3N.2C7H7F.C6H13N.C6H7N/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;1-8(2)13-11-5-4-9(3)6-10(11)7-12;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;1-6-2-4-7(5-3-6)8(9)10;3*1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-6-2-4-7(8)5-3-6;1-6-4-2-3-5-7(6)8;1-5-2-3-6(11-4-5)7(8,9)10;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6/h3-6,12H,7-11H2,1-2H3;3-6,11H,7-10H2,1-2H3;4-6,8H,1-3H3;3-4H,1-2H3;2-4H,1H3;3*3-5H,1-2H3;2-5H,1H3,(H,9,10);4*3-6H,1-2H3;2*2-5H,1H3;2-4H,1H3;2*2-5H,1H3;6-7H,2-5H2,1H3;2-5H,1H3/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;tris(2-fluoro-1,4-dimethylbenzene);1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;3-fluoro-5-methylbenzonitrile;4-methylbenzoic acid;4-methylpiperidine;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;5-methyl-2-(trifluoromethyl)pyridine;1,3-xylene;tris(1,4-xylene)?

1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;tris(2-fluoro-1,4-dimethylbenzene);1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;3-fluoro-5-methylbenzonitrile;4-methylbenzoic acid;4-methylpiperidine;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;5-methyl-2-(trifluoromethyl)pyridine;1,3-xylene;tris(1,4-xylene) has a molecular weight of 2661.33 g/mol, XLogP of 45.70, 9 rotatable bonds, 2 hydrogen bond donors, and 11 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;tris(2-fluoro-1,4-dimethylbenzene);1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;3-fluoro-5-methylbenzonitrile;4-methylbenzoic acid;4-methylpiperidine;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;5-methyl-2-(trifluoromethyl)pyridine;1,3-xylene;tris(1,4-xylene) is sourced from PubChem (CID 159884787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).