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;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]ethanone;5-methyl-2-propan-2-yloxybenzonitrile;1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]ethanone;5-methyl-2-(trifluoromethyl)pyridine;1,3-xylene;tris(1,4-xylene)

C155H176Cl2F11N5O5 — CID 167652707

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;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]ethanone;5-methyl-2-propan-2-yloxybenzonitrile;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;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]ethanone;5-methyl-2-propan-2-yloxybenzonitrile;1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]ethanone;5-methyl-2-(trifluoromethyl)pyridine;1,3-xylene;tris(1,4-xylene) (PubChem CID 167652707) has the molecular formula C155H176Cl2F11N5O5 and a molecular weight of 2469.03 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;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]ethanone;5-methyl-2-propan-2-yloxybenzonitrile;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;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]ethanone;5-methyl-2-propan-2-yloxybenzonitrile;1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]ethanone;5-methyl-2-(trifluoromethyl)pyridine;1,3-xylene;tris(1,4-xylene)
• PubChem CID: 167652707
• Molecular Formula: C155H176Cl2F11N5O5
• Molecular Weight: 2469.03 g/mol
• Exact Mass: 2466.29
• 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;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]ethanone;5-methyl-2-propan-2-yloxybenzonitrile;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.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
• InChI: InChI=1S/C15H21NO.C14H19NO.C11H13NO.C8H8F2.C8H6FN.3C8H9F.C8H8O2.4C8H10.2C7H7Cl.C7H6F3N.2C7H7F/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/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/t;11-;;;;;;;;;;;;;;;;/m.1................/s1
• InChIKey: QUPDTAGRJUAZTG-FCTSTWJTSA-N
• XLogP: 43.30
• TPSA: 147.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2469.03
LogP ≤ 5	43.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]ethanone;5-methyl-2-propan-2-yloxybenzonitrile;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;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]ethanone;5-methyl-2-propan-2-yloxybenzonitrile;1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]ethanone;5-methyl-2-(trifluoromethyl)pyridine;1,3-xylene;tris(1,4-xylene) (CID 167652707) 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;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]ethanone;5-methyl-2-propan-2-yloxybenzonitrile;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;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]ethanone;5-methyl-2-propan-2-yloxybenzonitrile;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;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]ethanone;5-methyl-2-propan-2-yloxybenzonitrile;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.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.

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;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]ethanone;5-methyl-2-propan-2-yloxybenzonitrile;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 QUPDTAGRJUAZTG-FCTSTWJTSA-N. The full InChI is InChI=1S/C15H21NO.C14H19NO.C11H13NO.C8H8F2.C8H6FN.3C8H9F.C8H8O2.4C8H10.2C7H7Cl.C7H6F3N.2C7H7F/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/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/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;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]ethanone;5-methyl-2-propan-2-yloxybenzonitrile;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;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]ethanone;5-methyl-2-propan-2-yloxybenzonitrile;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 2469.03 g/mol, XLogP of 43.30, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]ethanone;5-methyl-2-propan-2-yloxybenzonitrile;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 167652707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).