4-(bromomethyl)-1-chloro-2-(trifluoromethyl)benzene;2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile;2-[4-chloro-3-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]propan-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;2-[4-chloro-3-(trifluoromethyl)phenyl]propanoic acid;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine

C71H55BrCl5F17N8O3 — CID 159223814

About 4-(bromomethyl)-1-chloro-2-(trifluoromethyl)benzene;2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile;2-[4-chloro-3-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]propan-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;2-[4-chloro-3-(trifluoromethyl)phenyl]propanoic acid;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine

4-(bromomethyl)-1-chloro-2-(trifluoromethyl)benzene;2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile;2-[4-chloro-3-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]propan-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;2-[4-chloro-3-(trifluoromethyl)phenyl]propanoic acid;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine (PubChem CID 159223814) has the molecular formula C71H55BrCl5F17N8O3 and a molecular weight of 1648.41 g/mol. Its IUPAC name is 4-(bromomethyl)-1-chloro-2-(trifluoromethyl)benzene;2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile;2-[4-chloro-3-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]propan-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;2-[4-chloro-3-(trifluoromethyl)phenyl]propanoic acid;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 4-(bromomethyl)-1-chloro-2-(trifluoromethyl)benzene;2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile;2-[4-chloro-3-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]propan-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;2-[4-chloro-3-(trifluoromethyl)phenyl]propanoic acid;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine
• PubChem CID: 159223814
• Molecular Formula: C71H55BrCl5F17N8O3
• Molecular Weight: 1648.41 g/mol
• Exact Mass: 1644.18
• IUPAC Name: 4-(bromomethyl)-1-chloro-2-(trifluoromethyl)benzene;2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile;2-[4-chloro-3-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]propan-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;2-[4-chloro-3-(trifluoromethyl)phenyl]propanoic acid;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine
• SMILES: CC(C#N)c1ccc(Cl)c(C(F)(F)F)c1.CC(C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1)c1ccc(Cl)c(C(F)(F)F)c1.CC(C(=O)O)c1ccc(Cl)c(C(F)(F)F)c1.FC(F)(F)c1cc(CBr)ccc1Cl.Fc1ccc(-n2ncc3c2CCCN3)cc1.N#CCc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C22H18ClF4N3O.C12H12FN3.C10H7ClF3N.C10H8ClF3O2.C9H5ClF3N.C8H5BrClF3/c1-13(14-4-9-18(23)17(11-14)22(25,26)27)21(31)29-10-2-3-19-20(29)12-28-30(19)16-7-5-15(24)6-8-16;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;1-6(5-15)7-2-3-9(11)8(4-7)10(12,13)14;1-5(9(15)16)6-2-3-8(11)7(4-6)10(12,13)14;10-8-2-1-6(3-4-14)5-7(8)9(11,12)13;9-4-5-1-2-7(10)6(3-5)8(11,12)13/h4-9,11-13H,2-3,10H2,1H3;3-6,8,14H,1-2,7H2;2-4,6H,1H3;2-5H,1H3,(H,15,16);1-2,5H,3H2;1-3H,4H2
• InChIKey: KSAKKVNSLZUAOG-UHFFFAOYSA-N
• XLogP: 23.35
• TPSA: 152.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1648.41
LogP ≤ 5	23.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-chloro-2-(trifluoromethyl)benzene;2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile;2-[4-chloro-3-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]propan-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;2-[4-chloro-3-(trifluoromethyl)phenyl]propanoic acid;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine?

The IUPAC name of 4-(bromomethyl)-1-chloro-2-(trifluoromethyl)benzene;2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile;2-[4-chloro-3-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]propan-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;2-[4-chloro-3-(trifluoromethyl)phenyl]propanoic acid;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine (CID 159223814) is 4-(bromomethyl)-1-chloro-2-(trifluoromethyl)benzene;2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile;2-[4-chloro-3-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]propan-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;2-[4-chloro-3-(trifluoromethyl)phenyl]propanoic acid;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine.

What is the SMILES notation for 4-(bromomethyl)-1-chloro-2-(trifluoromethyl)benzene;2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile;2-[4-chloro-3-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]propan-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;2-[4-chloro-3-(trifluoromethyl)phenyl]propanoic acid;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine?

The canonical SMILES for 4-(bromomethyl)-1-chloro-2-(trifluoromethyl)benzene;2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile;2-[4-chloro-3-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]propan-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;2-[4-chloro-3-(trifluoromethyl)phenyl]propanoic acid;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine is CC(C#N)c1ccc(Cl)c(C(F)(F)F)c1.CC(C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1)c1ccc(Cl)c(C(F)(F)F)c1.CC(C(=O)O)c1ccc(Cl)c(C(F)(F)F)c1.FC(F)(F)c1cc(CBr)ccc1Cl.Fc1ccc(-n2ncc3c2CCCN3)cc1.N#CCc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 4-(bromomethyl)-1-chloro-2-(trifluoromethyl)benzene;2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile;2-[4-chloro-3-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]propan-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;2-[4-chloro-3-(trifluoromethyl)phenyl]propanoic acid;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine?

The InChIKey is KSAKKVNSLZUAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF4N3O.C12H12FN3.C10H7ClF3N.C10H8ClF3O2.C9H5ClF3N.C8H5BrClF3/c1-13(14-4-9-18(23)17(11-14)22(25,26)27)21(31)29-10-2-3-19-20(29)12-28-30(19)16-7-5-15(24)6-8-16;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;1-6(5-15)7-2-3-9(11)8(4-7)10(12,13)14;1-5(9(15)16)6-2-3-8(11)7(4-6)10(12,13)14;10-8-2-1-6(3-4-14)5-7(8)9(11,12)13;9-4-5-1-2-7(10)6(3-5)8(11,12)13/h4-9,11-13H,2-3,10H2,1H3;3-6,8,14H,1-2,7H2;2-4,6H,1H3;2-5H,1H3,(H,15,16);1-2,5H,3H2;1-3H,4H2.

What are the key properties of 4-(bromomethyl)-1-chloro-2-(trifluoromethyl)benzene;2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile;2-[4-chloro-3-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]propan-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;2-[4-chloro-3-(trifluoromethyl)phenyl]propanoic acid;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine?

4-(bromomethyl)-1-chloro-2-(trifluoromethyl)benzene;2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile;2-[4-chloro-3-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]propan-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;2-[4-chloro-3-(trifluoromethyl)phenyl]propanoic acid;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine has a molecular weight of 1648.41 g/mol, XLogP of 23.35, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(bromomethyl)-1-chloro-2-(trifluoromethyl)benzene;2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile;2-[4-chloro-3-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]propan-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;2-[4-chloro-3-(trifluoromethyl)phenyl]propanoic acid;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine is sourced from PubChem (CID 159223814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).