1,2-bis(trifluoromethyl)benzene;1-butoxy-2-fluorobenzene;1-butoxy-3-fluorobenzene;1-chloro-2-(trifluoromethyl)benzene;1-chloro-4-(trifluoromethyl)benzene;1-(1,1-difluoroethyl)-2-fluorobenzene;1-(1,1-difluoroethyl)-4-(trifluoromethyl)benzene;1-ethoxy-2-fluorobenzene;1-fluoro-2-methoxy-4-methylbenzene;1-fluoro-2-propoxybenzene;1-fluoro-2-(trifluoromethoxy)benzene;3-methylbenzonitrile;bis(1-methyl-4-(trifluoromethoxy)benzene)

C115H106Cl2F35NO8 — CID 158696529

About 1,2-bis(trifluoromethyl)benzene;1-butoxy-2-fluorobenzene;1-butoxy-3-fluorobenzene;1-chloro-2-(trifluoromethyl)benzene;1-chloro-4-(trifluoromethyl)benzene;1-(1,1-difluoroethyl)-2-fluorobenzene;1-(1,1-difluoroethyl)-4-(trifluoromethyl)benzene;1-ethoxy-2-fluorobenzene;1-fluoro-2-methoxy-4-methylbenzene;1-fluoro-2-propoxybenzene;1-fluoro-2-(trifluoromethoxy)benzene;3-methylbenzonitrile;bis(1-methyl-4-(trifluoromethoxy)benzene)

1,2-bis(trifluoromethyl)benzene;1-butoxy-2-fluorobenzene;1-butoxy-3-fluorobenzene;1-chloro-2-(trifluoromethyl)benzene;1-chloro-4-(trifluoromethyl)benzene;1-(1,1-difluoroethyl)-2-fluorobenzene;1-(1,1-difluoroethyl)-4-(trifluoromethyl)benzene;1-ethoxy-2-fluorobenzene;1-fluoro-2-methoxy-4-methylbenzene;1-fluoro-2-propoxybenzene;1-fluoro-2-(trifluoromethoxy)benzene;3-methylbenzonitrile;bis(1-methyl-4-(trifluoromethoxy)benzene) (PubChem CID 158696529) has the molecular formula C115H106Cl2F35NO8 and a molecular weight of 2365.95 g/mol. Its IUPAC name is 1,2-bis(trifluoromethyl)benzene;1-butoxy-2-fluorobenzene;1-butoxy-3-fluorobenzene;1-chloro-2-(trifluoromethyl)benzene;1-chloro-4-(trifluoromethyl)benzene;1-(1,1-difluoroethyl)-2-fluorobenzene;1-(1,1-difluoroethyl)-4-(trifluoromethyl)benzene;1-ethoxy-2-fluorobenzene;1-fluoro-2-methoxy-4-methylbenzene;1-fluoro-2-propoxybenzene;1-fluoro-2-(trifluoromethoxy)benzene;3-methylbenzonitrile;bis(1-methyl-4-(trifluoromethoxy)benzene).

Molecular Properties

• Compound Name: 1,2-bis(trifluoromethyl)benzene;1-butoxy-2-fluorobenzene;1-butoxy-3-fluorobenzene;1-chloro-2-(trifluoromethyl)benzene;1-chloro-4-(trifluoromethyl)benzene;1-(1,1-difluoroethyl)-2-fluorobenzene;1-(1,1-difluoroethyl)-4-(trifluoromethyl)benzene;1-ethoxy-2-fluorobenzene;1-fluoro-2-methoxy-4-methylbenzene;1-fluoro-2-propoxybenzene;1-fluoro-2-(trifluoromethoxy)benzene;3-methylbenzonitrile;bis(1-methyl-4-(trifluoromethoxy)benzene)
• PubChem CID: 158696529
• Molecular Formula: C115H106Cl2F35NO8
• Molecular Weight: 2365.95 g/mol
• Exact Mass: 2363.67
• IUPAC Name: 1,2-bis(trifluoromethyl)benzene;1-butoxy-2-fluorobenzene;1-butoxy-3-fluorobenzene;1-chloro-2-(trifluoromethyl)benzene;1-chloro-4-(trifluoromethyl)benzene;1-(1,1-difluoroethyl)-2-fluorobenzene;1-(1,1-difluoroethyl)-4-(trifluoromethyl)benzene;1-ethoxy-2-fluorobenzene;1-fluoro-2-methoxy-4-methylbenzene;1-fluoro-2-propoxybenzene;1-fluoro-2-(trifluoromethoxy)benzene;3-methylbenzonitrile;bis(1-methyl-4-(trifluoromethoxy)benzene)
• SMILES: CC(F)(F)c1ccc(C(F)(F)F)cc1.CC(F)(F)c1ccccc1F.CCCCOc1cccc(F)c1.CCCCOc1ccccc1F.CCCOc1ccccc1F.CCOc1ccccc1F.COc1cc(C)ccc1F.Cc1ccc(OC(F)(F)F)cc1.Cc1ccc(OC(F)(F)F)cc1.Cc1cccc(C#N)c1.FC(F)(F)c1ccc(Cl)cc1.FC(F)(F)c1ccccc1C(F)(F)F.FC(F)(F)c1ccccc1Cl.Fc1ccccc1OC(F)(F)F
• InChI: InChI=1S/2C10H13FO.C9H7F5.C9H11FO.C8H4F6.2C8H7F3O.C8H7F3.2C8H9FO.C8H7N.2C7H4ClF3.C7H4F4O/c1-2-3-8-12-10-7-5-4-6-9(10)11;1-2-3-7-12-10-6-4-5-9(11)8-10;1-8(10,11)6-2-4-7(5-3-6)9(12,13)14;1-2-7-11-9-6-4-3-5-8(9)10;9-7(10,11)5-3-1-2-4-6(5)8(12,13)14;2*1-6-2-4-7(5-3-6)12-8(9,10)11;1-8(10,11)6-4-2-3-5-7(6)9;1-6-3-4-7(9)8(5-6)10-2;1-2-10-8-6-4-3-5-7(8)9;1-7-3-2-4-8(5-7)6-9;8-6-3-1-5(2-4-6)7(9,10)11;8-6-4-2-1-3-5(6)7(9,10)11;8-5-3-1-2-4-6(5)12-7(9,10)11/h4-7H,2-3,8H2,1H3;4-6,8H,2-3,7H2,1H3;2-5H,1H3;3-6H,2,7H2,1H3;1-4H;2*2-5H,1H3;2-5H,1H3;3-5H,1-2H3;3-6H,2H2,1H3;2-5H,1H3;2*1-4H;1-4H
• InChIKey: IHAAAODNCCGQDH-UHFFFAOYSA-N
• XLogP: 40.57
• TPSA: 97.63 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2365.95
LogP ≤ 5	40.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(trifluoromethyl)benzene;1-butoxy-2-fluorobenzene;1-butoxy-3-fluorobenzene;1-chloro-2-(trifluoromethyl)benzene;1-chloro-4-(trifluoromethyl)benzene;1-(1,1-difluoroethyl)-2-fluorobenzene;1-(1,1-difluoroethyl)-4-(trifluoromethyl)benzene;1-ethoxy-2-fluorobenzene;1-fluoro-2-methoxy-4-methylbenzene;1-fluoro-2-propoxybenzene;1-fluoro-2-(trifluoromethoxy)benzene;3-methylbenzonitrile;bis(1-methyl-4-(trifluoromethoxy)benzene)?

The IUPAC name of 1,2-bis(trifluoromethyl)benzene;1-butoxy-2-fluorobenzene;1-butoxy-3-fluorobenzene;1-chloro-2-(trifluoromethyl)benzene;1-chloro-4-(trifluoromethyl)benzene;1-(1,1-difluoroethyl)-2-fluorobenzene;1-(1,1-difluoroethyl)-4-(trifluoromethyl)benzene;1-ethoxy-2-fluorobenzene;1-fluoro-2-methoxy-4-methylbenzene;1-fluoro-2-propoxybenzene;1-fluoro-2-(trifluoromethoxy)benzene;3-methylbenzonitrile;bis(1-methyl-4-(trifluoromethoxy)benzene) (CID 158696529) is 1,2-bis(trifluoromethyl)benzene;1-butoxy-2-fluorobenzene;1-butoxy-3-fluorobenzene;1-chloro-2-(trifluoromethyl)benzene;1-chloro-4-(trifluoromethyl)benzene;1-(1,1-difluoroethyl)-2-fluorobenzene;1-(1,1-difluoroethyl)-4-(trifluoromethyl)benzene;1-ethoxy-2-fluorobenzene;1-fluoro-2-methoxy-4-methylbenzene;1-fluoro-2-propoxybenzene;1-fluoro-2-(trifluoromethoxy)benzene;3-methylbenzonitrile;bis(1-methyl-4-(trifluoromethoxy)benzene).

What is the SMILES notation for 1,2-bis(trifluoromethyl)benzene;1-butoxy-2-fluorobenzene;1-butoxy-3-fluorobenzene;1-chloro-2-(trifluoromethyl)benzene;1-chloro-4-(trifluoromethyl)benzene;1-(1,1-difluoroethyl)-2-fluorobenzene;1-(1,1-difluoroethyl)-4-(trifluoromethyl)benzene;1-ethoxy-2-fluorobenzene;1-fluoro-2-methoxy-4-methylbenzene;1-fluoro-2-propoxybenzene;1-fluoro-2-(trifluoromethoxy)benzene;3-methylbenzonitrile;bis(1-methyl-4-(trifluoromethoxy)benzene)?

The canonical SMILES for 1,2-bis(trifluoromethyl)benzene;1-butoxy-2-fluorobenzene;1-butoxy-3-fluorobenzene;1-chloro-2-(trifluoromethyl)benzene;1-chloro-4-(trifluoromethyl)benzene;1-(1,1-difluoroethyl)-2-fluorobenzene;1-(1,1-difluoroethyl)-4-(trifluoromethyl)benzene;1-ethoxy-2-fluorobenzene;1-fluoro-2-methoxy-4-methylbenzene;1-fluoro-2-propoxybenzene;1-fluoro-2-(trifluoromethoxy)benzene;3-methylbenzonitrile;bis(1-methyl-4-(trifluoromethoxy)benzene) is CC(F)(F)c1ccc(C(F)(F)F)cc1.CC(F)(F)c1ccccc1F.CCCCOc1cccc(F)c1.CCCCOc1ccccc1F.CCCOc1ccccc1F.CCOc1ccccc1F.COc1cc(C)ccc1F.Cc1ccc(OC(F)(F)F)cc1.Cc1ccc(OC(F)(F)F)cc1.Cc1cccc(C#N)c1.FC(F)(F)c1ccc(Cl)cc1.FC(F)(F)c1ccccc1C(F)(F)F.FC(F)(F)c1ccccc1Cl.Fc1ccccc1OC(F)(F)F.

What is the InChIKey of 1,2-bis(trifluoromethyl)benzene;1-butoxy-2-fluorobenzene;1-butoxy-3-fluorobenzene;1-chloro-2-(trifluoromethyl)benzene;1-chloro-4-(trifluoromethyl)benzene;1-(1,1-difluoroethyl)-2-fluorobenzene;1-(1,1-difluoroethyl)-4-(trifluoromethyl)benzene;1-ethoxy-2-fluorobenzene;1-fluoro-2-methoxy-4-methylbenzene;1-fluoro-2-propoxybenzene;1-fluoro-2-(trifluoromethoxy)benzene;3-methylbenzonitrile;bis(1-methyl-4-(trifluoromethoxy)benzene)?

The InChIKey is IHAAAODNCCGQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H13FO.C9H7F5.C9H11FO.C8H4F6.2C8H7F3O.C8H7F3.2C8H9FO.C8H7N.2C7H4ClF3.C7H4F4O/c1-2-3-8-12-10-7-5-4-6-9(10)11;1-2-3-7-12-10-6-4-5-9(11)8-10;1-8(10,11)6-2-4-7(5-3-6)9(12,13)14;1-2-7-11-9-6-4-3-5-8(9)10;9-7(10,11)5-3-1-2-4-6(5)8(12,13)14;2*1-6-2-4-7(5-3-6)12-8(9,10)11;1-8(10,11)6-4-2-3-5-7(6)9;1-6-3-4-7(9)8(5-6)10-2;1-2-10-8-6-4-3-5-7(8)9;1-7-3-2-4-8(5-7)6-9;8-6-3-1-5(2-4-6)7(9,10)11;8-6-4-2-1-3-5(6)7(9,10)11;8-5-3-1-2-4-6(5)12-7(9,10)11/h4-7H,2-3,8H2,1H3;4-6,8H,2-3,7H2,1H3;2-5H,1H3;3-6H,2,7H2,1H3;1-4H;2*2-5H,1H3;2-5H,1H3;3-5H,1-2H3;3-6H,2H2,1H3;2-5H,1H3;2*1-4H;1-4H.

What are the key properties of 1,2-bis(trifluoromethyl)benzene;1-butoxy-2-fluorobenzene;1-butoxy-3-fluorobenzene;1-chloro-2-(trifluoromethyl)benzene;1-chloro-4-(trifluoromethyl)benzene;1-(1,1-difluoroethyl)-2-fluorobenzene;1-(1,1-difluoroethyl)-4-(trifluoromethyl)benzene;1-ethoxy-2-fluorobenzene;1-fluoro-2-methoxy-4-methylbenzene;1-fluoro-2-propoxybenzene;1-fluoro-2-(trifluoromethoxy)benzene;3-methylbenzonitrile;bis(1-methyl-4-(trifluoromethoxy)benzene)?

1,2-bis(trifluoromethyl)benzene;1-butoxy-2-fluorobenzene;1-butoxy-3-fluorobenzene;1-chloro-2-(trifluoromethyl)benzene;1-chloro-4-(trifluoromethyl)benzene;1-(1,1-difluoroethyl)-2-fluorobenzene;1-(1,1-difluoroethyl)-4-(trifluoromethyl)benzene;1-ethoxy-2-fluorobenzene;1-fluoro-2-methoxy-4-methylbenzene;1-fluoro-2-propoxybenzene;1-fluoro-2-(trifluoromethoxy)benzene;3-methylbenzonitrile;bis(1-methyl-4-(trifluoromethoxy)benzene) has a molecular weight of 2365.95 g/mol, XLogP of 40.57, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-bis(trifluoromethyl)benzene;1-butoxy-2-fluorobenzene;1-butoxy-3-fluorobenzene;1-chloro-2-(trifluoromethyl)benzene;1-chloro-4-(trifluoromethyl)benzene;1-(1,1-difluoroethyl)-2-fluorobenzene;1-(1,1-difluoroethyl)-4-(trifluoromethyl)benzene;1-ethoxy-2-fluorobenzene;1-fluoro-2-methoxy-4-methylbenzene;1-fluoro-2-propoxybenzene;1-fluoro-2-(trifluoromethoxy)benzene;3-methylbenzonitrile;bis(1-methyl-4-(trifluoromethoxy)benzene) is sourced from PubChem (CID 158696529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).