bis(3-chloro-4-fluoro-N-propan-2-ylaniline);2-chloro-N-propan-2-ylaniline;3-chloro-N-propan-2-ylaniline;2,4-dichloro-N-propan-2-ylaniline;3,4-dichloro-N-propan-2-ylaniline;2,5-difluoro-N-propan-2-ylaniline;3,5-dimethoxy-N-propan-2-ylaniline;N,4-di(propan-2-yl)aniline;2-ethoxy-N-propan-2-ylaniline;1-fluoro-4-(2-methylpropoxy)benzene;1-fluoro-4-propan-2-ylbenzene;2-methoxy-5-methyl-N-propan-2-ylaniline;N-propan-2-ylaniline;N-propan-2-yl-1,3-benzodioxol-5-amine

C146H199Cl8F6N13O7 — CID 161129580

About bis(3-chloro-4-fluoro-N-propan-2-ylaniline);2-chloro-N-propan-2-ylaniline;3-chloro-N-propan-2-ylaniline;2,4-dichloro-N-propan-2-ylaniline;3,4-dichloro-N-propan-2-ylaniline;2,5-difluoro-N-propan-2-ylaniline;3,5-dimethoxy-N-propan-2-ylaniline;N,4-di(propan-2-yl)aniline;2-ethoxy-N-propan-2-ylaniline;1-fluoro-4-(2-methylpropoxy)benzene;1-fluoro-4-propan-2-ylbenzene;2-methoxy-5-methyl-N-propan-2-ylaniline;N-propan-2-ylaniline;N-propan-2-yl-1,3-benzodioxol-5-amine

bis(3-chloro-4-fluoro-N-propan-2-ylaniline);2-chloro-N-propan-2-ylaniline;3-chloro-N-propan-2-ylaniline;2,4-dichloro-N-propan-2-ylaniline;3,4-dichloro-N-propan-2-ylaniline;2,5-difluoro-N-propan-2-ylaniline;3,5-dimethoxy-N-propan-2-ylaniline;N,4-di(propan-2-yl)aniline;2-ethoxy-N-propan-2-ylaniline;1-fluoro-4-(2-methylpropoxy)benzene;1-fluoro-4-propan-2-ylbenzene;2-methoxy-5-methyl-N-propan-2-ylaniline;N-propan-2-ylaniline;N-propan-2-yl-1,3-benzodioxol-5-amine (PubChem CID 161129580) has the molecular formula C146H199Cl8F6N13O7 and a molecular weight of 2645.89 g/mol. Its IUPAC name is bis(3-chloro-4-fluoro-N-propan-2-ylaniline);2-chloro-N-propan-2-ylaniline;3-chloro-N-propan-2-ylaniline;2,4-dichloro-N-propan-2-ylaniline;3,4-dichloro-N-propan-2-ylaniline;2,5-difluoro-N-propan-2-ylaniline;3,5-dimethoxy-N-propan-2-ylaniline;N,4-di(propan-2-yl)aniline;2-ethoxy-N-propan-2-ylaniline;1-fluoro-4-(2-methylpropoxy)benzene;1-fluoro-4-propan-2-ylbenzene;2-methoxy-5-methyl-N-propan-2-ylaniline;N-propan-2-ylaniline;N-propan-2-yl-1,3-benzodioxol-5-amine.

Molecular Properties

• Compound Name: bis(3-chloro-4-fluoro-N-propan-2-ylaniline);2-chloro-N-propan-2-ylaniline;3-chloro-N-propan-2-ylaniline;2,4-dichloro-N-propan-2-ylaniline;3,4-dichloro-N-propan-2-ylaniline;2,5-difluoro-N-propan-2-ylaniline;3,5-dimethoxy-N-propan-2-ylaniline;N,4-di(propan-2-yl)aniline;2-ethoxy-N-propan-2-ylaniline;1-fluoro-4-(2-methylpropoxy)benzene;1-fluoro-4-propan-2-ylbenzene;2-methoxy-5-methyl-N-propan-2-ylaniline;N-propan-2-ylaniline;N-propan-2-yl-1,3-benzodioxol-5-amine
• PubChem CID: 161129580
• Molecular Formula: C146H199Cl8F6N13O7
• Molecular Weight: 2645.89 g/mol
• Exact Mass: 2640.30
• IUPAC Name: bis(3-chloro-4-fluoro-N-propan-2-ylaniline);2-chloro-N-propan-2-ylaniline;3-chloro-N-propan-2-ylaniline;2,4-dichloro-N-propan-2-ylaniline;3,4-dichloro-N-propan-2-ylaniline;2,5-difluoro-N-propan-2-ylaniline;3,5-dimethoxy-N-propan-2-ylaniline;N,4-di(propan-2-yl)aniline;2-ethoxy-N-propan-2-ylaniline;1-fluoro-4-(2-methylpropoxy)benzene;1-fluoro-4-propan-2-ylbenzene;2-methoxy-5-methyl-N-propan-2-ylaniline;N-propan-2-ylaniline;N-propan-2-yl-1,3-benzodioxol-5-amine
• SMILES: CC(C)COc1ccc(F)cc1.CC(C)Nc1cc(F)ccc1F.CC(C)Nc1ccc(C(C)C)cc1.CC(C)Nc1ccc(Cl)c(Cl)c1.CC(C)Nc1ccc(Cl)cc1Cl.CC(C)Nc1ccc(F)c(Cl)c1.CC(C)Nc1ccc(F)c(Cl)c1.CC(C)Nc1ccc2c(c1)OCO2.CC(C)Nc1cccc(Cl)c1.CC(C)Nc1ccccc1.CC(C)Nc1ccccc1Cl.CC(C)c1ccc(F)cc1.CCOc1ccccc1NC(C)C.COc1cc(NC(C)C)cc(OC)c1.COc1ccc(C)cc1NC(C)C
• InChI: InChI=1S/C12H19N.C11H17NO2.2C11H17NO.C10H13FO.C10H13NO2.2C9H11Cl2N.2C9H11ClFN.2C9H12ClN.C9H11F2N.C9H11F.C9H13N/c1-9(2)11-5-7-12(8-6-11)13-10(3)4;1-8(2)12-9-5-10(13-3)7-11(6-9)14-4;1-8(2)12-10-7-9(3)5-6-11(10)13-4;1-4-13-11-8-6-5-7-10(11)12-9(2)3;1-8(2)7-12-10-5-3-9(11)4-6-10;1-7(2)11-8-3-4-9-10(5-8)13-6-12-9;1-6(2)12-9-4-3-7(10)5-8(9)11;1-6(2)12-7-3-4-8(10)9(11)5-7;2*1-6(2)12-7-3-4-9(11)8(10)5-7;1-7(2)11-9-5-3-4-8(10)6-9;1-7(2)11-9-6-4-3-5-8(9)10;1-6(2)12-9-5-7(10)3-4-8(9)11;1-7(2)8-3-5-9(10)6-4-8;1-8(2)10-9-6-4-3-5-7-9/h5-10,13H,1-4H3;5-8,12H,1-4H3;5-8,12H,1-4H3;5-9,12H,4H2,1-3H3;3-6,8H,7H2,1-2H3;3-5,7,11H,6H2,1-2H3;4*3-6,12H,1-2H3;2*3-7,11H,1-2H3;3-6,12H,1-2H3;3-7H,1-2H3;3-8,10H,1-2H3
• InChIKey: ULZUUBYANULJHC-UHFFFAOYSA-N
• XLogP: 45.77
• TPSA: 221.00 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 36
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2645.89
LogP ≤ 5	45.77
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(3-chloro-4-fluoro-N-propan-2-ylaniline);2-chloro-N-propan-2-ylaniline;3-chloro-N-propan-2-ylaniline;2,4-dichloro-N-propan-2-ylaniline;3,4-dichloro-N-propan-2-ylaniline;2,5-difluoro-N-propan-2-ylaniline;3,5-dimethoxy-N-propan-2-ylaniline;N,4-di(propan-2-yl)aniline;2-ethoxy-N-propan-2-ylaniline;1-fluoro-4-(2-methylpropoxy)benzene;1-fluoro-4-propan-2-ylbenzene;2-methoxy-5-methyl-N-propan-2-ylaniline;N-propan-2-ylaniline;N-propan-2-yl-1,3-benzodioxol-5-amine?

The IUPAC name of bis(3-chloro-4-fluoro-N-propan-2-ylaniline);2-chloro-N-propan-2-ylaniline;3-chloro-N-propan-2-ylaniline;2,4-dichloro-N-propan-2-ylaniline;3,4-dichloro-N-propan-2-ylaniline;2,5-difluoro-N-propan-2-ylaniline;3,5-dimethoxy-N-propan-2-ylaniline;N,4-di(propan-2-yl)aniline;2-ethoxy-N-propan-2-ylaniline;1-fluoro-4-(2-methylpropoxy)benzene;1-fluoro-4-propan-2-ylbenzene;2-methoxy-5-methyl-N-propan-2-ylaniline;N-propan-2-ylaniline;N-propan-2-yl-1,3-benzodioxol-5-amine (CID 161129580) is bis(3-chloro-4-fluoro-N-propan-2-ylaniline);2-chloro-N-propan-2-ylaniline;3-chloro-N-propan-2-ylaniline;2,4-dichloro-N-propan-2-ylaniline;3,4-dichloro-N-propan-2-ylaniline;2,5-difluoro-N-propan-2-ylaniline;3,5-dimethoxy-N-propan-2-ylaniline;N,4-di(propan-2-yl)aniline;2-ethoxy-N-propan-2-ylaniline;1-fluoro-4-(2-methylpropoxy)benzene;1-fluoro-4-propan-2-ylbenzene;2-methoxy-5-methyl-N-propan-2-ylaniline;N-propan-2-ylaniline;N-propan-2-yl-1,3-benzodioxol-5-amine.

What is the SMILES notation for bis(3-chloro-4-fluoro-N-propan-2-ylaniline);2-chloro-N-propan-2-ylaniline;3-chloro-N-propan-2-ylaniline;2,4-dichloro-N-propan-2-ylaniline;3,4-dichloro-N-propan-2-ylaniline;2,5-difluoro-N-propan-2-ylaniline;3,5-dimethoxy-N-propan-2-ylaniline;N,4-di(propan-2-yl)aniline;2-ethoxy-N-propan-2-ylaniline;1-fluoro-4-(2-methylpropoxy)benzene;1-fluoro-4-propan-2-ylbenzene;2-methoxy-5-methyl-N-propan-2-ylaniline;N-propan-2-ylaniline;N-propan-2-yl-1,3-benzodioxol-5-amine?

The canonical SMILES for bis(3-chloro-4-fluoro-N-propan-2-ylaniline);2-chloro-N-propan-2-ylaniline;3-chloro-N-propan-2-ylaniline;2,4-dichloro-N-propan-2-ylaniline;3,4-dichloro-N-propan-2-ylaniline;2,5-difluoro-N-propan-2-ylaniline;3,5-dimethoxy-N-propan-2-ylaniline;N,4-di(propan-2-yl)aniline;2-ethoxy-N-propan-2-ylaniline;1-fluoro-4-(2-methylpropoxy)benzene;1-fluoro-4-propan-2-ylbenzene;2-methoxy-5-methyl-N-propan-2-ylaniline;N-propan-2-ylaniline;N-propan-2-yl-1,3-benzodioxol-5-amine is CC(C)COc1ccc(F)cc1.CC(C)Nc1cc(F)ccc1F.CC(C)Nc1ccc(C(C)C)cc1.CC(C)Nc1ccc(Cl)c(Cl)c1.CC(C)Nc1ccc(Cl)cc1Cl.CC(C)Nc1ccc(F)c(Cl)c1.CC(C)Nc1ccc(F)c(Cl)c1.CC(C)Nc1ccc2c(c1)OCO2.CC(C)Nc1cccc(Cl)c1.CC(C)Nc1ccccc1.CC(C)Nc1ccccc1Cl.CC(C)c1ccc(F)cc1.CCOc1ccccc1NC(C)C.COc1cc(NC(C)C)cc(OC)c1.COc1ccc(C)cc1NC(C)C.

What is the InChIKey of bis(3-chloro-4-fluoro-N-propan-2-ylaniline);2-chloro-N-propan-2-ylaniline;3-chloro-N-propan-2-ylaniline;2,4-dichloro-N-propan-2-ylaniline;3,4-dichloro-N-propan-2-ylaniline;2,5-difluoro-N-propan-2-ylaniline;3,5-dimethoxy-N-propan-2-ylaniline;N,4-di(propan-2-yl)aniline;2-ethoxy-N-propan-2-ylaniline;1-fluoro-4-(2-methylpropoxy)benzene;1-fluoro-4-propan-2-ylbenzene;2-methoxy-5-methyl-N-propan-2-ylaniline;N-propan-2-ylaniline;N-propan-2-yl-1,3-benzodioxol-5-amine?

The InChIKey is ULZUUBYANULJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N.C11H17NO2.2C11H17NO.C10H13FO.C10H13NO2.2C9H11Cl2N.2C9H11ClFN.2C9H12ClN.C9H11F2N.C9H11F.C9H13N/c1-9(2)11-5-7-12(8-6-11)13-10(3)4;1-8(2)12-9-5-10(13-3)7-11(6-9)14-4;1-8(2)12-10-7-9(3)5-6-11(10)13-4;1-4-13-11-8-6-5-7-10(11)12-9(2)3;1-8(2)7-12-10-5-3-9(11)4-6-10;1-7(2)11-8-3-4-9-10(5-8)13-6-12-9;1-6(2)12-9-4-3-7(10)5-8(9)11;1-6(2)12-7-3-4-8(10)9(11)5-7;2*1-6(2)12-7-3-4-9(11)8(10)5-7;1-7(2)11-9-5-3-4-8(10)6-9;1-7(2)11-9-6-4-3-5-8(9)10;1-6(2)12-9-5-7(10)3-4-8(9)11;1-7(2)8-3-5-9(10)6-4-8;1-8(2)10-9-6-4-3-5-7-9/h5-10,13H,1-4H3;5-8,12H,1-4H3;5-8,12H,1-4H3;5-9,12H,4H2,1-3H3;3-6,8H,7H2,1-2H3;3-5,7,11H,6H2,1-2H3;4*3-6,12H,1-2H3;2*3-7,11H,1-2H3;3-6,12H,1-2H3;3-7H,1-2H3;3-8,10H,1-2H3.

What are the key properties of bis(3-chloro-4-fluoro-N-propan-2-ylaniline);2-chloro-N-propan-2-ylaniline;3-chloro-N-propan-2-ylaniline;2,4-dichloro-N-propan-2-ylaniline;3,4-dichloro-N-propan-2-ylaniline;2,5-difluoro-N-propan-2-ylaniline;3,5-dimethoxy-N-propan-2-ylaniline;N,4-di(propan-2-yl)aniline;2-ethoxy-N-propan-2-ylaniline;1-fluoro-4-(2-methylpropoxy)benzene;1-fluoro-4-propan-2-ylbenzene;2-methoxy-5-methyl-N-propan-2-ylaniline;N-propan-2-ylaniline;N-propan-2-yl-1,3-benzodioxol-5-amine?

bis(3-chloro-4-fluoro-N-propan-2-ylaniline);2-chloro-N-propan-2-ylaniline;3-chloro-N-propan-2-ylaniline;2,4-dichloro-N-propan-2-ylaniline;3,4-dichloro-N-propan-2-ylaniline;2,5-difluoro-N-propan-2-ylaniline;3,5-dimethoxy-N-propan-2-ylaniline;N,4-di(propan-2-yl)aniline;2-ethoxy-N-propan-2-ylaniline;1-fluoro-4-(2-methylpropoxy)benzene;1-fluoro-4-propan-2-ylbenzene;2-methoxy-5-methyl-N-propan-2-ylaniline;N-propan-2-ylaniline;N-propan-2-yl-1,3-benzodioxol-5-amine has a molecular weight of 2645.89 g/mol, XLogP of 45.77, 36 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-chloro-4-fluoro-N-propan-2-ylaniline);2-chloro-N-propan-2-ylaniline;3-chloro-N-propan-2-ylaniline;2,4-dichloro-N-propan-2-ylaniline;3,4-dichloro-N-propan-2-ylaniline;2,5-difluoro-N-propan-2-ylaniline;3,5-dimethoxy-N-propan-2-ylaniline;N,4-di(propan-2-yl)aniline;2-ethoxy-N-propan-2-ylaniline;1-fluoro-4-(2-methylpropoxy)benzene;1-fluoro-4-propan-2-ylbenzene;2-methoxy-5-methyl-N-propan-2-ylaniline;N-propan-2-ylaniline;N-propan-2-yl-1,3-benzodioxol-5-amine is sourced from PubChem (CID 161129580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).