1-(bromomethyl)-4-(trifluoromethoxy)benzene;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;hydrochloride

C92H114BrClF12N14O11 — CID 167640451

About 1-(bromomethyl)-4-(trifluoromethoxy)benzene;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;hydrochloride

1-(bromomethyl)-4-(trifluoromethoxy)benzene;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;hydrochloride (PubChem CID 167640451) has the molecular formula C92H114BrClF12N14O11 and a molecular weight of 1935.34 g/mol. Its IUPAC name is 1-(bromomethyl)-4-(trifluoromethoxy)benzene;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;hydrochloride.

Molecular Properties

• Compound Name: 1-(bromomethyl)-4-(trifluoromethoxy)benzene;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;hydrochloride
• PubChem CID: 167640451
• Molecular Formula: C92H114BrClF12N14O11
• Molecular Weight: 1935.34 g/mol
• Exact Mass: 1932.75
• IUPAC Name: 1-(bromomethyl)-4-(trifluoromethoxy)benzene;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;hydrochloride
• SMILES: C.C.C.C.C.C.CC(C)(C)OC(=O)N1CCC(C#N)(Cc2ccc(OC(F)(F)F)cc2)CC1.CC(C)(C)OC(=O)N1CCC(C#N)CC1.Cl.FC(F)(F)Oc1ccc(CBr)cc1.N#CC1(Cc2ccc(OC(F)(F)F)cc2)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.N#CC1(Cc2ccc(OC(F)(F)F)cc2)CCNCC1.O=C(O)c1cccnc1-c1ccncn1
• InChI: InChI=1S/C24H20F3N5O2.C19H23F3N2O3.C14H15F3N2O.C11H18N2O2.C10H7N3O2.C8H6BrF3O.6CH4.ClH/c25-24(26,27)34-18-5-3-17(4-6-18)14-23(15-28)8-12-32(13-9-23)22(33)19-2-1-10-30-21(19)20-7-11-29-16-31-20;1-17(2,3)27-16(25)24-10-8-18(13-23,9-11-24)12-14-4-6-15(7-5-14)26-19(20,21)22;15-14(16,17)20-12-3-1-11(2-4-12)9-13(10-18)5-7-19-8-6-13;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;14-10(15)7-2-1-4-12-9(7)8-3-5-11-6-13-8;9-5-6-1-3-7(4-2-6)13-8(10,11)12;;;;;;;/h1-7,10-11,16H,8-9,12-14H2;4-7H,8-12H2,1-3H3;1-4,19H,5-9H2;9H,4-7H2,1-3H3;1-6H,(H,14,15);1-4H,5H2;6*1H4;1H
• InChIKey: UBLYFISBWULQFN-UHFFFAOYSA-N
• XLogP: 23.23
• TPSA: 338.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1935.34
LogP ≤ 5	23.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-(trifluoromethoxy)benzene;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;hydrochloride?

The IUPAC name of 1-(bromomethyl)-4-(trifluoromethoxy)benzene;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;hydrochloride (CID 167640451) is 1-(bromomethyl)-4-(trifluoromethoxy)benzene;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;hydrochloride.

What is the SMILES notation for 1-(bromomethyl)-4-(trifluoromethoxy)benzene;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;hydrochloride?

The canonical SMILES for 1-(bromomethyl)-4-(trifluoromethoxy)benzene;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;hydrochloride is C.C.C.C.C.C.CC(C)(C)OC(=O)N1CCC(C#N)(Cc2ccc(OC(F)(F)F)cc2)CC1.CC(C)(C)OC(=O)N1CCC(C#N)CC1.Cl.FC(F)(F)Oc1ccc(CBr)cc1.N#CC1(Cc2ccc(OC(F)(F)F)cc2)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.N#CC1(Cc2ccc(OC(F)(F)F)cc2)CCNCC1.O=C(O)c1cccnc1-c1ccncn1.

What is the InChIKey of 1-(bromomethyl)-4-(trifluoromethoxy)benzene;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;hydrochloride?

The InChIKey is UBLYFISBWULQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O2.C19H23F3N2O3.C14H15F3N2O.C11H18N2O2.C10H7N3O2.C8H6BrF3O.6CH4.ClH/c25-24(26,27)34-18-5-3-17(4-6-18)14-23(15-28)8-12-32(13-9-23)22(33)19-2-1-10-30-21(19)20-7-11-29-16-31-20;1-17(2,3)27-16(25)24-10-8-18(13-23,9-11-24)12-14-4-6-15(7-5-14)26-19(20,21)22;15-14(16,17)20-12-3-1-11(2-4-12)9-13(10-18)5-7-19-8-6-13;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;14-10(15)7-2-1-4-12-9(7)8-3-5-11-6-13-8;9-5-6-1-3-7(4-2-6)13-8(10,11)12;;;;;;;/h1-7,10-11,16H,8-9,12-14H2;4-7H,8-12H2,1-3H3;1-4,19H,5-9H2;9H,4-7H2,1-3H3;1-6H,(H,14,15);1-4H,5H2;6*1H4;1H.

What are the key properties of 1-(bromomethyl)-4-(trifluoromethoxy)benzene;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;hydrochloride?

1-(bromomethyl)-4-(trifluoromethoxy)benzene;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;hydrochloride has a molecular weight of 1935.34 g/mol, XLogP of 23.23, 15 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(bromomethyl)-4-(trifluoromethoxy)benzene;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;hydrochloride is sourced from PubChem (CID 167640451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).