bis(1-chloro-2-methyl-4-propan-2-ylbenzene);1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);methane;tris(1-methoxy-2-methyl-4-propan-2-ylbenzene);bis(1-propan-2-ylnaphthalene);5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;6-propan-2-yl-1,2,3,4-tetrahydronaphthalene;3-propan-2-yl-1,2,3,4-tetrahydroquinoline;1,3,5-trifluoro-2-propan-2-ylbenzene

C186H242Cl3F10NO3 — CID 162113674

About bis(1-chloro-2-methyl-4-propan-2-ylbenzene);1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);methane;tris(1-methoxy-2-methyl-4-propan-2-ylbenzene);bis(1-propan-2-ylnaphthalene);5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;6-propan-2-yl-1,2,3,4-tetrahydronaphthalene;3-propan-2-yl-1,2,3,4-tetrahydroquinoline;1,3,5-trifluoro-2-propan-2-ylbenzene

bis(1-chloro-2-methyl-4-propan-2-ylbenzene);1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);methane;tris(1-methoxy-2-methyl-4-propan-2-ylbenzene);bis(1-propan-2-ylnaphthalene);5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;6-propan-2-yl-1,2,3,4-tetrahydronaphthalene;3-propan-2-yl-1,2,3,4-tetrahydroquinoline;1,3,5-trifluoro-2-propan-2-ylbenzene (PubChem CID 162113674) has the molecular formula C186H242Cl3F10NO3 and a molecular weight of 2836.32 g/mol. Its IUPAC name is bis(1-chloro-2-methyl-4-propan-2-ylbenzene);1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);methane;tris(1-methoxy-2-methyl-4-propan-2-ylbenzene);bis(1-propan-2-ylnaphthalene);5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;6-propan-2-yl-1,2,3,4-tetrahydronaphthalene;3-propan-2-yl-1,2,3,4-tetrahydroquinoline;1,3,5-trifluoro-2-propan-2-ylbenzene.

Molecular Properties

• Compound Name: bis(1-chloro-2-methyl-4-propan-2-ylbenzene);1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);methane;tris(1-methoxy-2-methyl-4-propan-2-ylbenzene);bis(1-propan-2-ylnaphthalene);5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;6-propan-2-yl-1,2,3,4-tetrahydronaphthalene;3-propan-2-yl-1,2,3,4-tetrahydroquinoline;1,3,5-trifluoro-2-propan-2-ylbenzene
• PubChem CID: 162113674
• Molecular Formula: C186H242Cl3F10NO3
• Molecular Weight: 2836.32 g/mol
• Exact Mass: 2832.77
• IUPAC Name: bis(1-chloro-2-methyl-4-propan-2-ylbenzene);1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);methane;tris(1-methoxy-2-methyl-4-propan-2-ylbenzene);bis(1-propan-2-ylnaphthalene);5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;6-propan-2-yl-1,2,3,4-tetrahydronaphthalene;3-propan-2-yl-1,2,3,4-tetrahydroquinoline;1,3,5-trifluoro-2-propan-2-ylbenzene
• SMILES: C.CC(C)C1CNc2ccccc2C1.CC(C)c1c(F)cc(F)cc1F.CC(C)c1cc(F)cc(F)c1.CC(C)c1ccc2c(c1)CCCC2.CC(C)c1cccc2c1CCCC2.CC(C)c1cccc2ccccc12.CC(C)c1cccc2ccccc12.COc1ccc(C(C)C)cc1C.COc1ccc(C(C)C)cc1C.COc1ccc(C(C)C)cc1C.Cc1cc(C(C)C)ccc1Cl.Cc1cc(C(C)C)ccc1Cl.Cc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1F.Cc1cc(Cl)cc(C(C)C)c1.Cc1cc(F)c(F)cc1C(C)C
• InChI: InChI=1S/C13H18.2C13H14.C13H18.C12H17N.3C11H16O.3C10H13Cl.C10H12F2.3C10H13F.C9H9F3.C9H10F2.CH4/c3*1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;3*1-8(2)10-5-6-11(12-4)9(3)7-10;1-7(2)9-4-8(3)5-10(11)6-9;2*1-7(2)9-4-5-10(11)8(3)6-9;1-6(2)8-5-10(12)9(11)4-7(8)3;3*1-7(2)9-4-5-10(11)8(3)6-9;1-5(2)9-7(11)3-6(10)4-8(9)12;1-6(2)7-3-8(10)5-9(11)4-7;/h5,7,9-10H,3-4,6,8H2,1-2H3;2*3-10H,1-2H3;7-10H,3-6H2,1-2H3;3-6,9,11,13H,7-8H2,1-2H3;3*5-8H,1-4H3;3*4-7H,1-3H3;4-6H,1-3H3;3*4-7H,1-3H3;3-5H,1-2H3;3-6H,1-2H3;1H4
• InChIKey: ZGMDYGUFZFNCPX-UHFFFAOYSA-N
• XLogP: 59.05
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2836.32
LogP ≤ 5	59.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of bis(1-chloro-2-methyl-4-propan-2-ylbenzene);1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);methane;tris(1-methoxy-2-methyl-4-propan-2-ylbenzene);bis(1-propan-2-ylnaphthalene);5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;6-propan-2-yl-1,2,3,4-tetrahydronaphthalene;3-propan-2-yl-1,2,3,4-tetrahydroquinoline;1,3,5-trifluoro-2-propan-2-ylbenzene?

The IUPAC name of bis(1-chloro-2-methyl-4-propan-2-ylbenzene);1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);methane;tris(1-methoxy-2-methyl-4-propan-2-ylbenzene);bis(1-propan-2-ylnaphthalene);5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;6-propan-2-yl-1,2,3,4-tetrahydronaphthalene;3-propan-2-yl-1,2,3,4-tetrahydroquinoline;1,3,5-trifluoro-2-propan-2-ylbenzene (CID 162113674) is bis(1-chloro-2-methyl-4-propan-2-ylbenzene);1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);methane;tris(1-methoxy-2-methyl-4-propan-2-ylbenzene);bis(1-propan-2-ylnaphthalene);5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;6-propan-2-yl-1,2,3,4-tetrahydronaphthalene;3-propan-2-yl-1,2,3,4-tetrahydroquinoline;1,3,5-trifluoro-2-propan-2-ylbenzene.

What is the SMILES notation for bis(1-chloro-2-methyl-4-propan-2-ylbenzene);1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);methane;tris(1-methoxy-2-methyl-4-propan-2-ylbenzene);bis(1-propan-2-ylnaphthalene);5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;6-propan-2-yl-1,2,3,4-tetrahydronaphthalene;3-propan-2-yl-1,2,3,4-tetrahydroquinoline;1,3,5-trifluoro-2-propan-2-ylbenzene?

The canonical SMILES for bis(1-chloro-2-methyl-4-propan-2-ylbenzene);1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);methane;tris(1-methoxy-2-methyl-4-propan-2-ylbenzene);bis(1-propan-2-ylnaphthalene);5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;6-propan-2-yl-1,2,3,4-tetrahydronaphthalene;3-propan-2-yl-1,2,3,4-tetrahydroquinoline;1,3,5-trifluoro-2-propan-2-ylbenzene is C.CC(C)C1CNc2ccccc2C1.CC(C)c1c(F)cc(F)cc1F.CC(C)c1cc(F)cc(F)c1.CC(C)c1ccc2c(c1)CCCC2.CC(C)c1cccc2c1CCCC2.CC(C)c1cccc2ccccc12.CC(C)c1cccc2ccccc12.COc1ccc(C(C)C)cc1C.COc1ccc(C(C)C)cc1C.COc1ccc(C(C)C)cc1C.Cc1cc(C(C)C)ccc1Cl.Cc1cc(C(C)C)ccc1Cl.Cc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1F.Cc1cc(Cl)cc(C(C)C)c1.Cc1cc(F)c(F)cc1C(C)C.

What is the InChIKey of bis(1-chloro-2-methyl-4-propan-2-ylbenzene);1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);methane;tris(1-methoxy-2-methyl-4-propan-2-ylbenzene);bis(1-propan-2-ylnaphthalene);5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;6-propan-2-yl-1,2,3,4-tetrahydronaphthalene;3-propan-2-yl-1,2,3,4-tetrahydroquinoline;1,3,5-trifluoro-2-propan-2-ylbenzene?

The InChIKey is ZGMDYGUFZFNCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18.2C13H14.C13H18.C12H17N.3C11H16O.3C10H13Cl.C10H12F2.3C10H13F.C9H9F3.C9H10F2.CH4/c3*1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;3*1-8(2)10-5-6-11(12-4)9(3)7-10;1-7(2)9-4-8(3)5-10(11)6-9;2*1-7(2)9-4-5-10(11)8(3)6-9;1-6(2)8-5-10(12)9(11)4-7(8)3;3*1-7(2)9-4-5-10(11)8(3)6-9;1-5(2)9-7(11)3-6(10)4-8(9)12;1-6(2)7-3-8(10)5-9(11)4-7;/h5,7,9-10H,3-4,6,8H2,1-2H3;2*3-10H,1-2H3;7-10H,3-6H2,1-2H3;3-6,9,11,13H,7-8H2,1-2H3;3*5-8H,1-4H3;3*4-7H,1-3H3;4-6H,1-3H3;3*4-7H,1-3H3;3-5H,1-2H3;3-6H,1-2H3;1H4.

What are the key properties of bis(1-chloro-2-methyl-4-propan-2-ylbenzene);1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);methane;tris(1-methoxy-2-methyl-4-propan-2-ylbenzene);bis(1-propan-2-ylnaphthalene);5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;6-propan-2-yl-1,2,3,4-tetrahydronaphthalene;3-propan-2-yl-1,2,3,4-tetrahydroquinoline;1,3,5-trifluoro-2-propan-2-ylbenzene?

bis(1-chloro-2-methyl-4-propan-2-ylbenzene);1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);methane;tris(1-methoxy-2-methyl-4-propan-2-ylbenzene);bis(1-propan-2-ylnaphthalene);5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;6-propan-2-yl-1,2,3,4-tetrahydronaphthalene;3-propan-2-yl-1,2,3,4-tetrahydroquinoline;1,3,5-trifluoro-2-propan-2-ylbenzene has a molecular weight of 2836.32 g/mol, XLogP of 59.05, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-chloro-2-methyl-4-propan-2-ylbenzene);1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);methane;tris(1-methoxy-2-methyl-4-propan-2-ylbenzene);bis(1-propan-2-ylnaphthalene);5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;6-propan-2-yl-1,2,3,4-tetrahydronaphthalene;3-propan-2-yl-1,2,3,4-tetrahydroquinoline;1,3,5-trifluoro-2-propan-2-ylbenzene is sourced from PubChem (CID 162113674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).